1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C13H13ClN2S2 — CID 800646

IUPAC1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H13ClN2S2/c1-9-11(14)5-2-6-12(9)16-13(17)15-8-10-4-3-7-18-10/h2-7H,8H2,1H3,(H2,15,16,17)
InChIKeyKGFJYCDTAMUZNR-UHFFFAOYSA-N
MW296.85 g/mol
LogP4.20
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 800646) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID800646
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H13ClN2S2/c1-9-11(14)5-2-6-12(9)16-13(17)15-8-10-4-3-7-18-10/h2-7H,8H2,1H3,(H2,15,16,17)
InChIKeyKGFJYCDTAMUZNR-UHFFFAOYSA-N
XLogP4.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-N'-(2-thienylmethyl)thiourea
CID 2730105
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2,6-dimethylphenyl)thiourea
CID 3577882
1-(3-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2059105
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
1-(4-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800555
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(2-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 892696

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 800646) is 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)NCc1cccs1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KGFJYCDTAMUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c1-9-11(14)5-2-6-12(9)16-13(17)15-8-10-4-3-7-18-10/h2-7H,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 296.85 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 800646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).