1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea

C14H14N4O2S2 — CID 87792175

IUPAC1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C14H14N4O2S2/c1-9-3-5-12(10(2)7-9)16-14(21)17-15-8-11-4-6-13(22-11)18(19)20/h3-8H,1-2H3,(H2,16,17,21)/b15-8-
InChIKeyYKVBSBBMOYTUND-NVNXTCNLSA-N
MW334.43 g/mol
LogP3.59
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea

1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea (PubChem CID 87792175) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
PubChem CID87792175
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C14H14N4O2S2/c1-9-3-5-12(10(2)7-9)16-14(21)17-15-8-11-4-6-13(22-11)18(19)20/h3-8H,1-2H3,(H2,16,17,21)/b15-8-
InChIKeyYKVBSBBMOYTUND-NVNXTCNLSA-N
XLogP3.59
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.59
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

4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
N-(3,5-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
CID 693381
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea (CID 87792175) is 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea is Cc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])s2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The InChIKey is YKVBSBBMOYTUND-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-9-3-5-12(10(2)7-9)16-14(21)17-15-8-11-4-6-13(22-11)18(19)20/h3-8H,1-2H3,(H2,16,17,21)/b15-8-.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea has a molecular weight of 334.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 87792175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).