1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

C14H15ClN2S2 — CID 2726731

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C14H15ClN2S2/c1-16-14(18)17(10-13-3-2-8-19-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,18)
InChIKeyTZPYYMWCDIMGQU-UHFFFAOYSA-N
MW310.88 g/mol
LogP3.91
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2726731) has the molecular formula C14H15ClN2S2 and a molecular weight of 310.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2726731
Molecular FormulaC14H15ClN2S2
Molecular Weight310.88 g/mol
Exact Mass310.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C14H15ClN2S2/c1-16-14(18)17(10-13-3-2-8-19-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,18)
InChIKeyTZPYYMWCDIMGQU-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 2726731) is 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is TZPYYMWCDIMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S2/c1-16-14(18)17(10-13-3-2-8-19-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 310.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2726731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).