1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea

C15H13ClN4O2S — CID 3295851

IUPAC1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cc(C=NNC(=S)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C15H13ClN4O2S/c16-13-7-6-12(8-14(13)20(21)22)10-18-19-15(23)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,19,23)
InChIKeySVADUHHLZKOLOU-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.25
Rot. Bonds5

About 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea

1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 3295851) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
PubChem CID3295851
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cc(C=NNC(=S)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C15H13ClN4O2S/c16-13-7-6-12(8-14(13)20(21)22)10-18-19-15(23)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,19,23)
InChIKeySVADUHHLZKOLOU-UHFFFAOYSA-N
XLogP3.25
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 6878496
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524931
[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
CID 6878920
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea (CID 3295851) is 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1cc(C=NNC(=S)NCc2ccccc2)ccc1Cl.
What is the InChIKey of 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is SVADUHHLZKOLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-13-7-6-12(8-14(13)20(21)22)10-18-19-15(23)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,19,23).
What are the key properties of 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea?
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 348.82 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 3295851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).