1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C15H17N3S — CID 8683425

IUPAC1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cccnc2)c1
InChIInChI=1S/C15H17N3S/c1-12-5-3-7-14(9-12)17-15(19)18(2)11-13-6-4-8-16-10-13/h3-10H,11H2,1-2H3,(H,17,19)
InChIKeyHKQLMVPELUVLLQ-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.22
Rot. Bonds3

About 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 8683425) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID8683425
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cccnc2)c1
InChIInChI=1S/C15H17N3S/c1-12-5-3-7-14(9-12)17-15(19)18(2)11-13-6-4-8-16-10-13/h3-10H,11H2,1-2H3,(H,17,19)
InChIKeyHKQLMVPELUVLLQ-UHFFFAOYSA-N
XLogP3.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-2-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetamide
CID 86932695
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 8683425) is 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1cccc(NC(=S)N(C)Cc2cccnc2)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is HKQLMVPELUVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-5-3-7-14(9-12)17-15(19)18(2)11-13-6-4-8-16-10-13/h3-10H,11H2,1-2H3,(H,17,19).
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 8683425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).