N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide

C9H13N3OS2 — CID 63223055

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1cscn1
InChIInChI=1S/C9H13N3OS2/c1-6(3-8(10)14)12(2)9(13)7-4-15-5-11-7/h4-6H,3H2,1-2H3,(H2,10,14)
InChIKeyJOJVJBLKLGKGBW-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.28
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 63223055) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID63223055
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1cscn1
InChIInChI=1S/C9H13N3OS2/c1-6(3-8(10)14)12(2)9(13)7-4-15-5-11-7/h4-6H,3H2,1-2H3,(H2,10,14)
InChIKeyJOJVJBLKLGKGBW-UHFFFAOYSA-N
XLogP1.28
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115636242
N-methyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 63038266
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 81121733
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 76982221
N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63024056
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-methyl-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
CID 80710112
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66463013
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide
CID 63223058
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 82814886

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide (CID 63223055) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide is CC(CC(N)=S)N(C)C(=O)c1cscn1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JOJVJBLKLGKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-6(3-8(10)14)12(2)9(13)7-4-15-5-11-7/h4-6H,3H2,1-2H3,(H2,10,14).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 243.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 63223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).