1-butyl-3-(5-chloro-2-methylphenyl)thiourea

C12H17ClN2S — CID 7941760

IUPAC1-butyl-3-(5-chloro-2-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H17ClN2S/c1-3-4-7-14-12(16)15-11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyJDROJIQWANBCPF-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.73
Rot. Bonds4

About 1-butyl-3-(5-chloro-2-methylphenyl)thiourea

1-butyl-3-(5-chloro-2-methylphenyl)thiourea (PubChem CID 7941760) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-butyl-3-(5-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(5-chloro-2-methylphenyl)thiourea
PubChem CID7941760
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-butyl-3-(5-chloro-2-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H17ClN2S/c1-3-4-7-14-12(16)15-11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyJDROJIQWANBCPF-UHFFFAOYSA-N
XLogP3.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butyl-3-(5-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(5-chloro-2-methylphenyl)thiourea (CID 7941760) is 1-butyl-3-(5-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(5-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(5-chloro-2-methylphenyl)thiourea is CCCCNC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of 1-butyl-3-(5-chloro-2-methylphenyl)thiourea?
The InChIKey is JDROJIQWANBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-4-7-14-12(16)15-11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(5-chloro-2-methylphenyl)thiourea?
1-butyl-3-(5-chloro-2-methylphenyl)thiourea has a molecular weight of 256.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 7941760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).