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

C19H25ClN2O5S — CID 24878423

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-(3-chlorophenyl)thiourea
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2NC(=S)Nc2cccc(Cl)c2)O1
InChIInChI=1S/C19H25ClN2O5S/c1-18(2)23-9-12(25-18)14-13(15-16(24-14)27-19(3,4)26-15)22-17(28)21-11-7-5-6-10(20)8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,28)/t12?,13-,14-,15-,16-/m1/s1
InChIKeyUXIZCRQOPLGRKP-PBKGSFDCSA-N
MW428.94 g/mol
LogP3.02
Rot. Bonds3

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-(3-chlorophenyl)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-(3-chlorophenyl)thiourea (PubChem CID 24878423) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 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-(3-chlorophenyl)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-(3-chlorophenyl)thiourea
PubChem CID24878423
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
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-(3-chlorophenyl)thiourea
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2NC(=S)Nc2cccc(Cl)c2)O1
InChIInChI=1S/C19H25ClN2O5S/c1-18(2)23-9-12(25-18)14-13(15-16(24-14)27-19(3,4)26-15)22-17(28)21-11-7-5-6-10(20)8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,28)/t12?,13-,14-,15-,16-/m1/s1
InChIKeyUXIZCRQOPLGRKP-PBKGSFDCSA-N
XLogP3.02
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(4-methoxyphenyl)thiourea
CID 24877850
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,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
N-[(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]-2-(2,4-dichlorophenyl)acetamide
CID 24878312
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
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
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
N-[(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-(1,3-benzodioxol-5-yl)propanamide
CID 25122540
1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-nitrophenyl)thiourea
CID 25065016
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-phenylpropyl)urea
CID 25122537
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-(4-fluorophenyl)propanamide
CID 69123361

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-(3-chlorophenyl)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-(3-chlorophenyl)thiourea (CID 24878423) 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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)thiourea is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2NC(=S)Nc2cccc(Cl)c2)O1.
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-(3-chlorophenyl)thiourea?
The InChIKey is UXIZCRQOPLGRKP-PBKGSFDCSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-18(2)23-9-12(25-18)14-13(15-16(24-14)27-19(3,4)26-15)22-17(28)21-11-7-5-6-10(20)8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,28)/t12?,13-,14-,15-,16-/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-(3-chlorophenyl)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-(3-chlorophenyl)thiourea has a molecular weight of 428.94 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 24878423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).