N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide

C13H13N5O2S2 — CID 166005650

IUPACN-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=S)Nc2ccccc2)cs1
InChIInChI=1S/C13H13N5O2S2/c1-8(19)14-13-16-10(7-22-13)11(20)17-18-12(21)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,20)(H,14,16,19)(H2,15,18,21)
InChIKeyYKAVPIOHRSRJEU-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.73
Rot. Bonds3

About N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide

N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 166005650) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID166005650
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC NameN-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=S)Nc2ccccc2)cs1
InChIInChI=1S/C13H13N5O2S2/c1-8(19)14-13-16-10(7-22-13)11(20)17-18-12(21)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,20)(H,14,16,19)(H2,15,18,21)
InChIKeyYKAVPIOHRSRJEU-UHFFFAOYSA-N
XLogP1.73
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 43070358
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
N-(4-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948187
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
2-acetamido-N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 103772744
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094
N-(4-methoxyphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948201
N-(2-methylpropyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948150
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
N-[4-[[(2-thiophen-2-ylquinoline-4-carbonyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 43070381
2-(ethenylamino)-N-phenyl-1,3-thiazole-4-carboxamide
CID 145187858

Frequently Asked Questions

What is the IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 166005650) is N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=S)Nc2ccccc2)cs1.
What is the InChIKey of N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is YKAVPIOHRSRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-8(19)14-13-16-10(7-22-13)11(20)17-18-12(21)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,20)(H,14,16,19)(H2,15,18,21).
What are the key properties of N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 335.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 166005650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).