2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide

C16H21N5OS — CID 90107748

IUPAC2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)NN=C(N)N)s2)cc1
InChIInChI=1S/C16H21N5OS/c1-3-4-5-11-6-8-12(9-7-11)15-19-10(2)13(23-15)14(22)20-21-16(17)18/h6-9H,3-5H2,1-2H3,(H,20,22)(H4,17,18,21)
InChIKeyNZTIZVMTSCAWFL-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.38
Rot. Bonds6

About 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide

2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 90107748) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID90107748
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)NN=C(N)N)s2)cc1
InChIInChI=1S/C16H21N5OS/c1-3-4-5-11-6-8-12(9-7-11)15-19-10(2)13(23-15)14(22)20-21-16(17)18/h6-9H,3-5H2,1-2H3,(H,20,22)(H4,17,18,21)
InChIKeyNZTIZVMTSCAWFL-UHFFFAOYSA-N
XLogP2.38
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)-N,4-dimethyl-N-propyl-1,3-thiazole-5-carboxamide
CID 143281454
2-(4-methoxyphenyl)-4-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 24667908
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
2-(4-ethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16562673
N-(4-butylphenyl)-2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxamide
CID 100773344
N-(2,6-diethylphenyl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16562743
4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39163887
N-cyclopentyl-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18227661
2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 82032622
N-[(1R,2R,4R)-4-amino-2-hydroxycyclopentyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 166314029
N-[(3-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18279656
N'-(4-butoxybenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970481

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide (CID 90107748) is 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide is CCCCc1ccc(-c2nc(C)c(C(=O)NN=C(N)N)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NZTIZVMTSCAWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-4-5-11-6-8-12(9-7-11)15-19-10(2)13(23-15)14(22)20-21-16(17)18/h6-9H,3-5H2,1-2H3,(H,20,22)(H4,17,18,21).
What are the key properties of 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide?
2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90107748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).