2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide

C15H17N3S — CID 81275979

IUPAC2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)c2ccccn2)ccc1C(N)=S
InChIInChI=1S/C15H17N3S/c1-10-9-12(6-7-13(10)15(16)19)18-11(2)14-5-3-4-8-17-14/h3-9,11,18H,1-2H3,(H2,16,19)
InChIKeyKZNFZPKZYWCBOV-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.20
Rot. Bonds4

About 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide

2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide (PubChem CID 81275979) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
PubChem CID81275979
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)c2ccccn2)ccc1C(N)=S
InChIInChI=1S/C15H17N3S/c1-10-9-12(6-7-13(10)15(16)19)18-11(2)14-5-3-4-8-17-14/h3-9,11,18H,1-2H3,(H2,16,19)
InChIKeyKZNFZPKZYWCBOV-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.20
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

4-(1-pyridin-2-ylethylamino)pyridine-2-carbothioamide
CID 62925030
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(1-pyridin-2-ylethylamino)phenol
CID 43742707
3,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43195401
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
2-[4-(1-pyridin-2-ylethylamino)phenoxy]acetamide
CID 43711075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide (CID 81275979) is 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide is Cc1cc(NC(C)c2ccccn2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide?
The InChIKey is KZNFZPKZYWCBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-9-12(6-7-13(10)15(16)19)18-11(2)14-5-3-4-8-17-14/h3-9,11,18H,1-2H3,(H2,16,19).
What are the key properties of 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide?
2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 81275979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).