1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

C16H19ClN4S — CID 43076066

IUPAC1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccnc1N(C)C
InChIInChI=1S/C16H19ClN4S/c1-11-13(17)7-4-8-14(11)20-16(22)19-10-12-6-5-9-18-15(12)21(2)3/h4-9H,10H2,1-3H3,(H2,19,20,22)
InChIKeyASCRFUCYRZBHNS-UHFFFAOYSA-N
MW334.88 g/mol
LogP3.60
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (PubChem CID 43076066) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
PubChem CID43076066
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cccnc1N(C)C
InChIInChI=1S/C16H19ClN4S/c1-11-13(17)7-4-8-14(11)20-16(22)19-10-12-6-5-9-18-15(12)21(2)3/h4-9H,10H2,1-3H3,(H2,19,20,22)
InChIKeyASCRFUCYRZBHNS-UHFFFAOYSA-N
XLogP3.60
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076044
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
3-N-[(2,3-dichlorophenyl)methyl]-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43707640
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)thiourea
CID 43076072
3-N-[(2,6-dichlorophenyl)methyl]-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43707777
1-(3-chloro-2-methylphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 4503880
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
CID 87505496
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076043

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (CID 43076066) is 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCc1cccnc1N(C)C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The InChIKey is ASCRFUCYRZBHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S/c1-11-13(17)7-4-8-14(11)20-16(22)19-10-12-6-5-9-18-15(12)21(2)3/h4-9H,10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea has a molecular weight of 334.88 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is sourced from PubChem (CID 43076066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).