2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide

C15H14N4S2 — CID 63886101

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
SMILESCc1csc(CNc2cc(C(N)=S)c3ccccc3n2)n1
InChIInChI=1S/C15H14N4S2/c1-9-8-21-14(18-9)7-17-13-6-11(15(16)20)10-4-2-3-5-12(10)19-13/h2-6,8H,7H2,1H3,(H2,16,20)(H,17,19)
InChIKeyIUXGVCCPYUBKEQ-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.25
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide

2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide (PubChem CID 63886101) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
PubChem CID63886101
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
SMILESCc1csc(CNc2cc(C(N)=S)c3ccccc3n2)n1
InChIInChI=1S/C15H14N4S2/c1-9-8-21-14(18-9)7-17-13-6-11(15(16)20)10-4-2-3-5-12(10)19-13/h2-6,8H,7H2,1H3,(H2,16,20)(H,17,19)
InChIKeyIUXGVCCPYUBKEQ-UHFFFAOYSA-N
XLogP3.25
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
CID 106418218
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2,4-diamine
CID 80807558
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-[(5-methyl-1,3-thiazol-2-yl)amino]quinoline-4-carbothioamide
CID 63885150
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide (CID 63886101) is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide is Cc1csc(CNc2cc(C(N)=S)c3ccccc3n2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide?
The InChIKey is IUXGVCCPYUBKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-9-8-21-14(18-9)7-17-13-6-11(15(16)20)10-4-2-3-5-12(10)19-13/h2-6,8H,7H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide?
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide is sourced from PubChem (CID 63886101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).