S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate

C11H11N5O2S2 — CID 21148157

IUPACS-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate
SMILESCNSC(=O)N(N)C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C11H11N5O2S2/c1-13-20-11(18)16(12)10(17)8-6-19-9(15-8)7-3-2-4-14-5-7/h2-6,13H,12H2,1H3
InChIKeyZNZJCRQNYSKNJT-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.51
Rot. Bonds3

About S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate

S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate (PubChem CID 21148157) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate.

Molecular Properties

Compound NameS-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate
PubChem CID21148157
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC NameS-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate
SMILESCNSC(=O)N(N)C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C11H11N5O2S2/c1-13-20-11(18)16(12)10(17)8-6-19-9(15-8)7-3-2-4-14-5-7/h2-6,13H,12H2,1H3
InChIKeyZNZJCRQNYSKNJT-UHFFFAOYSA-N
XLogP1.51
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 22888692
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
N-hydroxy-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 604917
N-benzyl-N-ethyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110648241
N-[(2-methylphenyl)methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110647947
3-oxo-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanenitrile
CID 604918
N-(4-methylphenyl)sulfonyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 155961799
N-amino-N-hydrazinyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 141311933
N-(5-chloro-2-methylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110650067
N-(2,3-dichlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110651203
N-[2-(methylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 119502386
morpholin-4-yl-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 23467920

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate?
The IUPAC name of S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate (CID 21148157) is S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate.
What is the SMILES notation for S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate?
The canonical SMILES for S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate is CNSC(=O)N(N)C(=O)c1csc(-c2cccnc2)n1.
What is the InChIKey of S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate?
The InChIKey is ZNZJCRQNYSKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-13-20-11(18)16(12)10(17)8-6-19-9(15-8)7-3-2-4-14-5-7/h2-6,13H,12H2,1H3.
What are the key properties of S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate?
S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate has a molecular weight of 309.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) N-amino-N-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)carbamothioate is sourced from PubChem (CID 21148157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).