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

C16H21N3O7S — CID 25065016

IUPAC1-[(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3cccc([N+](=O)[O-])c3)[C@H]2O1
InChIInChI=1S/C16H21N3O7S/c1-16(2)25-13-11(12(10(21)7-20)24-14(13)26-16)18-15(27)17-8-4-3-5-9(6-8)19(22)23/h3-6,10-14,20-21H,7H2,1-2H3,(H2,17,18,27)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyWDJAWESVEAONTP-XVIXHAIJSA-N
MW399.43 g/mol
LogP0.48
Rot. Bonds5

About 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

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 (PubChem CID 25065016) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID25065016
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name1-[(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3cccc([N+](=O)[O-])c3)[C@H]2O1
InChIInChI=1S/C16H21N3O7S/c1-16(2)25-13-11(12(10(21)7-20)24-14(13)26-16)18-15(27)17-8-4-3-5-9(6-8)19(22)23/h3-6,10-14,20-21H,7H2,1-2H3,(H2,17,18,27)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyWDJAWESVEAONTP-XVIXHAIJSA-N
XLogP0.48
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(4-cyanophenyl)thiourea
CID 25067081
(1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 102073208
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
CID 7231161
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
(3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 51055801
N-[(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-cyclopentylpropanamide
CID 25267494
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea
CID 25065842
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3cccc([N+](=O)[O-])c3)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is WDJAWESVEAONTP-XVIXHAIJSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-16(2)25-13-11(12(10(21)7-20)24-14(13)26-16)18-15(27)17-8-4-3-5-9(6-8)19(22)23/h3-6,10-14,20-21H,7H2,1-2H3,(H2,17,18,27)/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25065016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).