4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

C14H14ClN3S — CID 55204625

IUPAC4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccnc1CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H14ClN3S/c1-9-3-2-6-17-13(9)8-18-12-7-10(15)4-5-11(12)14(16)19/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyAKCPYOAXQZUWCY-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 55204625) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID55204625
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccnc1CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H14ClN3S/c1-9-3-2-6-17-13(9)8-18-12-7-10(15)4-5-11(12)14(16)19/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyAKCPYOAXQZUWCY-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

2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306579
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 66077847
5-chloro-2-hydrazinyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309175
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
2-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 63305875
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (CID 55204625) is 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is Cc1cccnc1CNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is AKCPYOAXQZUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-3-2-6-17-13(9)8-18-12-7-10(15)4-5-11(12)14(16)19/h2-7,18H,8H2,1H3,(H2,16,19).
What are the key properties of 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
4-chloro-2-[(3-methyl-2-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 4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 55204625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).