1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea

C13H13ClN3S+ — CID 4738940

IUPAC1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1cccc[nH+]1
InChIInChI=1S/C13H12ClN3S/c1-9-8-10(14)5-6-11(9)16-13(18)17-12-4-2-3-7-15-12/h2-8H,1H3,(H2,15,16,17,18)/p+1
InChIKeyBMYHYBZRMXACAK-UHFFFAOYSA-O
MW278.79 g/mol
LogP3.27
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea

1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea (PubChem CID 4738940) has the molecular formula C13H13ClN3S+ and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea
PubChem CID4738940
Molecular FormulaC13H13ClN3S+
Molecular Weight278.79 g/mol
Exact Mass278.05
IUPAC Name1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1cccc[nH+]1
InChIInChI=1S/C13H12ClN3S/c1-9-8-10(14)5-6-11(9)16-13(18)17-12-4-2-3-7-15-12/h2-8H,1H3,(H2,15,16,17,18)/p+1
InChIKeyBMYHYBZRMXACAK-UHFFFAOYSA-O
XLogP3.27
TPSA38.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
CID 46924121
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 3584019
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea (CID 4738940) is 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea is Cc1cc(Cl)ccc1NC(=S)Nc1cccc[nH+]1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea?
The InChIKey is BMYHYBZRMXACAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN3S/c1-9-8-10(14)5-6-11(9)16-13(18)17-12-4-2-3-7-15-12/h2-8H,1H3,(H2,15,16,17,18)/p+1.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea?
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea has a molecular weight of 278.79 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea is sourced from PubChem (CID 4738940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).