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

C22H20N4O2S2 — CID 4075173

IUPAC1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
SMILESCc1ccc(Sc2ccc(C=NNC(=S)NCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O2S2/c1-16-7-10-19(11-8-16)30-21-12-9-18(13-20(21)26(27)28)15-24-25-22(29)23-14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H2,23,25,29)
InChIKeyNMRJLGWTWDZQNP-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.05
Rot. Bonds7

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

1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea (PubChem CID 4075173) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
PubChem CID4075173
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
SMILESCc1ccc(Sc2ccc(C=NNC(=S)NCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O2S2/c1-16-7-10-19(11-8-16)30-21-12-9-18(13-20(21)26(27)28)15-24-25-22(29)23-14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H2,23,25,29)
InChIKeyNMRJLGWTWDZQNP-UHFFFAOYSA-N
XLogP5.05
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
CID 6878920
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea (CID 4075173) is 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea is Cc1ccc(Sc2ccc(C=NNC(=S)NCc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea?
The InChIKey is NMRJLGWTWDZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-16-7-10-19(11-8-16)30-21-12-9-18(13-20(21)26(27)28)15-24-25-22(29)23-14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H2,23,25,29).
What are the key properties of 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea?
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea has a molecular weight of 436.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea is sourced from PubChem (CID 4075173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).