1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea

C10H12BrClN2OS — CID 2731282

IUPAC1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C10H12BrClN2OS/c11-7-2-3-9(8(12)6-7)14-10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14,16)
InChIKeyYRUURWGGCQFCEC-UHFFFAOYSA-N
MW323.64 g/mol
LogP2.77
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea (PubChem CID 2731282) has the molecular formula C10H12BrClN2OS and a molecular weight of 323.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea
PubChem CID2731282
Molecular FormulaC10H12BrClN2OS
Molecular Weight323.64 g/mol
Exact Mass321.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C10H12BrClN2OS/c11-7-2-3-9(8(12)6-7)14-10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14,16)
InChIKeyYRUURWGGCQFCEC-UHFFFAOYSA-N
XLogP2.77
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea (CID 2731282) is 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea is OCCCNC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea?
The InChIKey is YRUURWGGCQFCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2OS/c11-7-2-3-9(8(12)6-7)14-10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14,16).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea has a molecular weight of 323.64 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 2731282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).