1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea

C13H15N5O3S — CID 75518127

IUPAC1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cs1
InChIInChI=1S/C13H15N5O3S/c1-8-5-9(3-4-11(8)18(20)21)16-12(19)15-6-10-7-22-13(14-2)17-10/h3-5,7H,6H2,1-2H3,(H,14,17)(H2,15,16,19)
InChIKeyOPDWVLGFZIDOPF-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.72
Rot. Bonds5

About 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea

1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 75518127) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea
PubChem CID75518127
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cs1
InChIInChI=1S/C13H15N5O3S/c1-8-5-9(3-4-11(8)18(20)21)16-12(19)15-6-10-7-22-13(14-2)17-10/h3-5,7H,6H2,1-2H3,(H,14,17)(H2,15,16,19)
InChIKeyOPDWVLGFZIDOPF-UHFFFAOYSA-N
XLogP2.72
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylsulfanylphenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857801
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
1-(3-fluoro-2-methylphenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857778
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857890
1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857754
1-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]-3-phenylurea
CID 110397891
2-[(4-methoxybenzoyl)amino]-N-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84550584
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 51191490
6-amino-N-(3-methyl-4-nitrophenyl)pyridazine-3-carboxamide
CID 62185978

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea (CID 75518127) is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea is CNc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cs1.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is OPDWVLGFZIDOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-5-9(3-4-11(8)18(20)21)16-12(19)15-6-10-7-22-13(14-2)17-10/h3-5,7H,6H2,1-2H3,(H,14,17)(H2,15,16,19).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea?
1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 321.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 75518127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).