N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine

C15H13N3O2S2 — CID 14076041

IUPACN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCS3)cc2)cc1
InChIInChI=1S/C15H13N3O2S2/c19-18(20)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)17-15-16-9-10-21-15/h1-8H,9-10H2,(H,16,17)
InChIKeyZUNKSAMKIZVAOQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.26
Rot. Bonds4

About N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine

N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 14076041) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID14076041
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCS3)cc2)cc1
InChIInChI=1S/C15H13N3O2S2/c19-18(20)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)17-15-16-9-10-21-15/h1-8H,9-10H2,(H,16,17)
InChIKeyZUNKSAMKIZVAOQ-UHFFFAOYSA-N
XLogP4.26
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

N-(2-methyl-5-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 142006944
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 7303198
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 4302593
N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride
CID 24846776
N-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine bromide
CID 21179407
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
N-(3,4-difluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 29068216
N-bromo-4-nitroaniline
CID 54285277
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731411
N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 9016056

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 14076041) is N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCS3)cc2)cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is ZUNKSAMKIZVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c19-18(20)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)17-15-16-9-10-21-15/h1-8H,9-10H2,(H,16,17).
What are the key properties of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine?
N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 331.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 14076041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).