(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine

C16H15N3O2S — CID 135033006

IUPAC(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(NC2=N[C@@H](Cc3ccccc3)CS2)c1
InChIInChI=1S/C16H15N3O2S/c20-19(21)15-8-4-7-13(10-15)17-16-18-14(11-22-16)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,17,18)/t14-/m0/s1
InChIKeyKBVLCNQPZNUUDR-AWEZNQCLSA-N
MW313.38 g/mol
LogP3.72
Rot. Bonds4

About (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine

(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 135033006) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID135033006
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(NC2=N[C@@H](Cc3ccccc3)CS2)c1
InChIInChI=1S/C16H15N3O2S/c20-19(21)15-8-4-7-13(10-15)17-16-18-14(11-22-16)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,17,18)/t14-/m0/s1
InChIKeyKBVLCNQPZNUUDR-AWEZNQCLSA-N
XLogP3.72
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.72
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

4-benzyl-N-(2,4-dimethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63261345
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
4-(2-methoxyethyl)-N-(3-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 114210948
(4S)-4-benzyl-2-[3-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-5-nitrophenyl]-4,5-dihydro-1,3-oxazole
CID 15965653
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
N-benzyl-1-(3-nitrophenyl)methanimine oxide
CID 177424048
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
benzyl N-(3-nitroanilino)carbamate
CID 11414973
CID 58015538
CID 58015538
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 135033006) is (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(NC2=N[C@@H](Cc3ccccc3)CS2)c1.
What is the InChIKey of (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is KBVLCNQPZNUUDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-19(21)15-8-4-7-13(10-15)17-16-18-14(11-22-16)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 313.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-N-(3-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 135033006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).