1-[(4-chlorophenyl)methyl]-3-propylthiourea

C11H15ClN2S — CID 2122189

IUPAC1-[(4-chlorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2S/c1-2-7-13-11(15)14-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14,15)
InChIKeyFVYQOOBBIWVFFO-UHFFFAOYSA-N
MW242.78 g/mol
LogP2.71
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-propylthiourea

1-[(4-chlorophenyl)methyl]-3-propylthiourea (PubChem CID 2122189) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propylthiourea
PubChem CID2122189
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2S/c1-2-7-13-11(15)14-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14,15)
InChIKeyFVYQOOBBIWVFFO-UHFFFAOYSA-N
XLogP2.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 52.71
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-[(4-chlorophenyl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propylthiourea (CID 2122189) is 1-[(4-chlorophenyl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propylthiourea is CCCNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propylthiourea?
The InChIKey is FVYQOOBBIWVFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-2-7-13-11(15)14-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propylthiourea?
1-[(4-chlorophenyl)methyl]-3-propylthiourea has a molecular weight of 242.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propylthiourea is sourced from PubChem (CID 2122189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).