[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea

C8H6Cl2N4O2S — CID 168534273

IUPAC[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N4O2S/c9-5-1-4(3-12-13-8(11)17)7(14(15)16)6(10)2-5/h1-3H,(H3,11,13,17)
InChIKeyPTPMUHNBCCKILT-UHFFFAOYSA-N
MW293.14 g/mol
LogP2.07
Rot. Bonds3

About [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea

[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea (PubChem CID 168534273) has the molecular formula C8H6Cl2N4O2S and a molecular weight of 293.14 g/mol. Its IUPAC name is [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea
PubChem CID168534273
Molecular FormulaC8H6Cl2N4O2S
Molecular Weight293.14 g/mol
Exact Mass291.96
IUPAC Name[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N4O2S/c9-5-1-4(3-12-13-8(11)17)7(14(15)16)6(10)2-5/h1-3H,(H3,11,13,17)
InChIKeyPTPMUHNBCCKILT-UHFFFAOYSA-N
XLogP2.07
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.07
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

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
CID 2742147
N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577401
[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
CID 10879206
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea (CID 168534273) is [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is PTPMUHNBCCKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4O2S/c9-5-1-4(3-12-13-8(11)17)7(14(15)16)6(10)2-5/h1-3H,(H3,11,13,17).
What are the key properties of [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea?
[(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 293.14 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichloro-2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).