1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea

C16H17ClN2S — CID 7943415

IUPAC1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C16H17ClN2S/c17-15-8-6-13(7-9-15)10-11-18-16(20)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H2,18,19,20)
InChIKeyMGJRFJOYHPUKRD-UHFFFAOYSA-N
MW304.85 g/mol
LogP3.55
Rot. Bonds5

About 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea

1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 7943415) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID7943415
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C16H17ClN2S/c17-15-8-6-13(7-9-15)10-11-18-16(20)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H2,18,19,20)
InChIKeyMGJRFJOYHPUKRD-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-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 7943415) is 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea is S=C(NCCc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is MGJRFJOYHPUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c17-15-8-6-13(7-9-15)10-11-18-16(20)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H2,18,19,20).
What are the key properties of 1-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-benzyl-3-[2-(4-chlorophenyl)ethyl]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-benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 7943415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).