1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

C13H13ClN2OS2 — CID 970598

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H13ClN2OS2/c1-17-12-5-4-9(14)7-11(12)16-13(18)15-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyBBELYNPZGVDRGS-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.90
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 970598) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID970598
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H13ClN2OS2/c1-17-12-5-4-9(14)7-11(12)16-13(18)15-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyBBELYNPZGVDRGS-UHFFFAOYSA-N
XLogP3.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-cyclopentylthiourea
CID 972567
N-cyclopentyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4349000
N-(5-chloro-2-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965785
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
1-(2-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805809
1-(5-Chloro-2-phenoxyphenyl)-3-ethylthiourea
CID 805978
1-(5-Chloro-2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 1975937
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(2-methoxyphenyl)thiourea
CID 2013382
1-(5-Chloro-2-methoxy-phenyl)-3-(3-propoxypropyl)thiourea
CID 3732550
N-(2-azepan-1-ylethyl)-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4276113
N,N-diallyl-N'-(5-chloro-2-methoxyphenyl)thiourea
CID 970986
1-(5-Chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)thiourea
CID 1858253

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 970598) is 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is COc1ccc(Cl)cc1NC(=S)NCc1cccs1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is BBELYNPZGVDRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-17-12-5-4-9(14)7-11(12)16-13(18)15-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 312.85 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 970598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).