3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H23ClN2O3S2 — CID 8769759

IUPAC3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O3S2/c1-12-4-5-13(9-16(12)18)19-17(24)20(10-15-3-2-7-23-15)14-6-8-25(21,22)11-14/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyKWLYESVDCIBIAC-HUUCEWRRSA-N
MW402.97 g/mol
LogP3.01
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8769759) has the molecular formula C17H23ClN2O3S2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8769759
Molecular FormulaC17H23ClN2O3S2
Molecular Weight402.97 g/mol
Exact Mass402.08
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O3S2/c1-12-4-5-13(9-16(12)18)19-17(24)20(10-15-3-2-7-23-15)14-6-8-25(21,22)11-14/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyKWLYESVDCIBIAC-HUUCEWRRSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113165059
1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 3788612
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8769796
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97258269
[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 18204404

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8769759) is 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc(NC(=S)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KWLYESVDCIBIAC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23ClN2O3S2/c1-12-4-5-13(9-16(12)18)19-17(24)20(10-15-3-2-7-23-15)14-6-8-25(21,22)11-14/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,19,24)/t14-,15-/m1/s1.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 402.97 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8769759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).