1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea

C13H13ClN3S+ — CID 4745732

IUPAC1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
SMILESS=C(NCc1cccc[nH+]1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)/p+1
InChIKeyYCZRGAOYIJGEPV-UHFFFAOYSA-O
MW278.79 g/mol
LogP2.64
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea

1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea (PubChem CID 4745732) has the molecular formula C13H13ClN3S+ and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
PubChem CID4745732
Molecular FormulaC13H13ClN3S+
Molecular Weight278.79 g/mol
Exact Mass278.05
IUPAC Name1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
SMILESS=C(NCc1cccc[nH+]1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)/p+1
InChIKeyYCZRGAOYIJGEPV-UHFFFAOYSA-O
XLogP2.64
TPSA38.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea (CID 4745732) is 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea is S=C(NCc1cccc[nH+]1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea?
The InChIKey is YCZRGAOYIJGEPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)/p+1.
What are the key properties of 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea?
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea has a molecular weight of 278.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea is sourced from PubChem (CID 4745732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).