3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide

C14H14ClN3S — CID 114956238

IUPAC3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1ccncc1CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-4-5-17-7-11(9)8-18-13-3-2-10(14(16)19)6-12(13)15/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyFAZCZAJHBIXQQS-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.29
Rot. Bonds4

About 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide

3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 114956238) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID114956238
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1ccncc1CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-4-5-17-7-11(9)8-18-13-3-2-10(14(16)19)6-12(13)15/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyFAZCZAJHBIXQQS-UHFFFAOYSA-N
XLogP3.29
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
2-chloro-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]aniline
CID 114075281
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide (CID 114956238) is 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide is Cc1ccncc1CNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is FAZCZAJHBIXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-4-5-17-7-11(9)8-18-13-3-2-10(14(16)19)6-12(13)15/h2-7,18H,8H2,1H3,(H2,16,19).
What are the key properties of 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide?
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114956238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).