[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea

C16H13N7O2S2 — CID 126198756

IUPAC[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N7O2S2/c17-15(26)21-18-9-10-6-7-13(12(8-10)23(24)25)27-16-19-14(20-22-16)11-4-2-1-3-5-11/h1-9H,(H3,17,21,26)(H,19,20,22)/b18-9-
InChIKeyYLCVAEISQKLWRG-NVMNQCDNSA-N
MW399.46 g/mol
LogP2.70
Rot. Bonds6

About [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea

[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea (PubChem CID 126198756) has the molecular formula C16H13N7O2S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
PubChem CID126198756
Molecular FormulaC16H13N7O2S2
Molecular Weight399.46 g/mol
Exact Mass399.06
IUPAC Name[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N7O2S2/c17-15(26)21-18-9-10-6-7-13(12(8-10)23(24)25)27-16-19-14(20-22-16)11-4-2-1-3-5-11/h1-9H,(H3,17,21,26)(H,19,20,22)/b18-9-
InChIKeyYLCVAEISQKLWRG-NVMNQCDNSA-N
XLogP2.70
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 2721148
2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
CID 126196239
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
(6R)-6-tert-butyl-2-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98108639
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
CID 126126404

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea (CID 126198756) is [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea is NC(=S)N/N=C\c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea?
The InChIKey is YLCVAEISQKLWRG-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H13N7O2S2/c17-15(26)21-18-9-10-6-7-13(12(8-10)23(24)25)27-16-19-14(20-22-16)11-4-2-1-3-5-11/h1-9H,(H3,17,21,26)(H,19,20,22)/b18-9-.
What are the key properties of [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea?
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea has a molecular weight of 399.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 126198756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).