1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea

C20H28N2O6S — CID 24877850

IUPAC1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C2COC(C)(C)O2)cc1
InChIInChI=1S/C20H28N2O6S/c1-19(2)24-10-13(26-19)15-14(16-17(25-15)28-20(3,4)27-16)22-18(29)21-11-6-8-12(23-5)9-7-11/h6-9,13-17H,10H2,1-5H3,(H2,21,22,29)/t13?,14-,15-,16-,17-/m1/s1
InChIKeyKHUPSLJJUOHEAD-XRZUFTMXSA-N
MW424.52 g/mol
LogP2.38
Rot. Bonds4

About 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea

1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 24877850) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID24877850
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C2COC(C)(C)O2)cc1
InChIInChI=1S/C20H28N2O6S/c1-19(2)24-10-13(26-19)15-14(16-17(25-15)28-20(3,4)27-16)22-18(29)21-11-6-8-12(23-5)9-7-11/h6-9,13-17H,10H2,1-5H3,(H2,21,22,29)/t13?,14-,15-,16-,17-/m1/s1
InChIKeyKHUPSLJJUOHEAD-XRZUFTMXSA-N
XLogP2.38
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea with MolForge

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Related Compounds

1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-chlorophenyl)thiourea
CID 87761209
1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-chlorophenyl)thiourea
CID 24878423
1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea
CID 25121816
1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(2,4-difluorophenyl)thiourea
CID 87761370
1-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-nitrophenyl)urea
CID 24876925
2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid
CID 24876922
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)urea
CID 25122170
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
N-[(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hydroxylamine
CID 135083022
N-[(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-methylprop-2-enamide
CID 22858880
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
CID 22809687
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione
CID 568075

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea (CID 24877850) is 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C2COC(C)(C)O2)cc1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is KHUPSLJJUOHEAD-XRZUFTMXSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-19(2)24-10-13(26-19)15-14(16-17(25-15)28-20(3,4)27-16)22-18(29)21-11-6-8-12(23-5)9-7-11/h6-9,13-17H,10H2,1-5H3,(H2,21,22,29)/t13?,14-,15-,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea?
1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 424.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 24877850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).