4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

C11H11N3OS2 — CID 106381505

IUPAC4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C11H11N3OS2/c12-10(16)7-1-3-8(4-2-7)13-5-9-6-17-11(15)14-9/h1-4,6,13H,5H2,(H2,12,16)(H,14,15)
InChIKeyDTWJZJPEEOGFEB-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.68
Rot. Bonds4

About 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 106381505) has the molecular formula C11H11N3OS2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID106381505
Molecular FormulaC11H11N3OS2
Molecular Weight265.36 g/mol
Exact Mass265.03
IUPAC Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C11H11N3OS2/c12-10(16)7-1-3-8(4-2-7)13-5-9-6-17-11(15)14-9/h1-4,6,13H,5H2,(H2,12,16)(H,14,15)
InChIKeyDTWJZJPEEOGFEB-UHFFFAOYSA-N
XLogP1.68
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-3-carbothioamide
CID 106381516
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453
3-amino-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106383250
4-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383401
3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
CID 106381454
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
N-cyclopropyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106382169
4-[[(2-hydrazinyl-4-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106384321
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (CID 106381505) is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2csc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is DTWJZJPEEOGFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS2/c12-10(16)7-1-3-8(4-2-7)13-5-9-6-17-11(15)14-9/h1-4,6,13H,5H2,(H2,12,16)(H,14,15).
What are the key properties of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 265.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 106381505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).