1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea

C16H17ClN2S — CID 8669045

IUPAC1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2S/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20)
InChIKeyPCQVKSIOHJUMFM-UHFFFAOYSA-N
MW304.85 g/mol
LogP3.55
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea

1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 8669045) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID8669045
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2S/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20)
InChIKeyPCQVKSIOHJUMFM-UHFFFAOYSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea (CID 8669045) is 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is PCQVKSIOHJUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea?
1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 304.85 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8669045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).