3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea

C17H19ClN2O2S3 — CID 9232059

IUPAC3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN2O2S3/c1-12-15(18)5-2-6-16(12)19-17(23)20(10-14-4-3-8-24-14)13-7-9-25(21,22)11-13/h2-6,8,13H,7,9-11H2,1H3,(H,19,23)/t13-/m1/s1
InChIKeyFWGYVTXLASYVQM-CYBMUJFWSA-N
MW415.01 g/mol
LogP4.10
Rot. Bonds4

About 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea

3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 9232059) has the molecular formula C17H19ClN2O2S3 and a molecular weight of 415.01 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID9232059
Molecular FormulaC17H19ClN2O2S3
Molecular Weight415.01 g/mol
Exact Mass414.03
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN2O2S3/c1-12-15(18)5-2-6-16(12)19-17(23)20(10-14-4-3-8-24-14)13-7-9-25(21,22)11-13/h2-6,8,13H,7,9-11H2,1H3,(H,19,23)/t13-/m1/s1
InChIKeyFWGYVTXLASYVQM-CYBMUJFWSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 54.10
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-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 4616878
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
3-(5-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 5102192
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea (CID 9232059) is 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FWGYVTXLASYVQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClN2O2S3/c1-12-15(18)5-2-6-16(12)19-17(23)20(10-14-4-3-8-24-14)13-7-9-25(21,22)11-13/h2-6,8,13H,7,9-11H2,1H3,(H,19,23)/t13-/m1/s1.
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea?
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 415.01 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9232059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).