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

C11H15ClN2OS — CID 71397364

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea
SMILESCC(O)CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2OS/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)
InChIKeyICEQMKOMKRMJDH-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.68
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea (PubChem CID 71397364) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea
PubChem CID71397364
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea
SMILESCC(O)CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2OS/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)
InChIKeyICEQMKOMKRMJDH-UHFFFAOYSA-N
XLogP1.68
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.68
H-Bond Donors ≤ 53
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-(2-hydroxypropyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea (CID 71397364) is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea is CC(O)CNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea?
The InChIKey is ICEQMKOMKRMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea has a molecular weight of 258.77 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxypropyl)thiourea is sourced from PubChem (CID 71397364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).