N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide

C12H11N3OS2 — CID 63022697

IUPACN-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2cscn2)cc1
InChIInChI=1S/C12H11N3OS2/c13-11(17)9-3-1-8(2-4-9)5-14-12(16)10-6-18-7-15-10/h1-4,6-7H,5H2,(H2,13,17)(H,14,16)
InChIKeyDYTUJWDUFDCNNJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.71
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide

N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 63022697) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID63022697
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2cscn2)cc1
InChIInChI=1S/C12H11N3OS2/c13-11(17)9-3-1-8(2-4-9)5-14-12(16)10-6-18-7-15-10/h1-4,6-7H,5H2,(H2,13,17)(H,14,16)
InChIKeyDYTUJWDUFDCNNJ-UHFFFAOYSA-N
XLogP1.71
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110471823
N-[(3-carbamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 63049431
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-[(6-cyclopropyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 134160703
N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 63080309
2-(4-carbamothioylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 63613033
N-[(5-bromothiophen-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 130948300
N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 63038083
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
N-[(4-carbamoylphenyl)methyl]pyridine-2-carboxamide
CID 108743925
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 63022697) is N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide is NC(=S)c1ccc(CNC(=O)c2cscn2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DYTUJWDUFDCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c13-11(17)9-3-1-8(2-4-9)5-14-12(16)10-6-18-7-15-10/h1-4,6-7H,5H2,(H2,13,17)(H,14,16).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 63022697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).