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

C13H13ClN2OS — CID 5004557

IUPAC1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h1-7H,8-9H2,(H2,15,16,18)
InChIKeyIBMIFKNYUYKWBQ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.10
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 5004557) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID5004557
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h1-7H,8-9H2,(H2,15,16,18)
InChIKeyIBMIFKNYUYKWBQ-UHFFFAOYSA-N
XLogP3.10
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 5004557) is 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccc(Cl)cc1)NCc1ccco1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is IBMIFKNYUYKWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h1-7H,8-9H2,(H2,15,16,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 5004557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).