N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

C13H17N3O2S — CID 18316074

IUPACN-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1=NC(C(C)C)CS1
InChIInChI=1S/C13H17N3O2S/c1-8(2)12-7-19-13(15-12)14-11-5-4-10(16(17)18)6-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,14,15)
InChIKeyLYWQIWVDRSTWGD-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.44
Rot. Bonds3

About N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 18316074) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID18316074
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1=NC(C(C)C)CS1
InChIInChI=1S/C13H17N3O2S/c1-8(2)12-7-19-13(15-12)14-11-5-4-10(16(17)18)6-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,14,15)
InChIKeyLYWQIWVDRSTWGD-UHFFFAOYSA-N
XLogP3.44
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(5-iodo-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114257714
(4S)-N-(2,5-dichloro-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114983249
N-(3,5-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857701
(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246393
3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107858075
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
(4S)-N-(2-bromo-5-chlorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 81275237
(4S)-N-phenyl-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 11241486
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
N-chloro-2-methyl-4-nitroaniline
CID 134879883
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
N-(2-methyl-5-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 142006944

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 18316074) is N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is Cc1cc([N+](=O)[O-])ccc1NC1=NC(C(C)C)CS1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is LYWQIWVDRSTWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)12-7-19-13(15-12)14-11-5-4-10(16(17)18)6-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,14,15).
What are the key properties of N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 279.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 18316074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).