4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

C14H14ClN3S — CID 63083726

IUPAC4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1cccnc1)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H14ClN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyKRZIYJQXKXLGQS-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (PubChem CID 63083726) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
PubChem CID63083726
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1cccnc1)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H14ClN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyKRZIYJQXKXLGQS-UHFFFAOYSA-N
XLogP3.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63092480
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (CID 63083726) is 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is CN(Cc1cccnc1)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is KRZIYJQXKXLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63083726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).