1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea

C12H15ClN4O2S — CID 4041828

IUPAC1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
SMILESCC(=NNC(=S)NC(C)C)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN4O2S/c1-7(2)14-12(20)16-15-8(3)9-4-5-10(13)11(6-9)17(18)19/h4-7H,1-3H3,(H2,14,16,20)
InChIKeyHCLBWGSGLMYOFX-UHFFFAOYSA-N
MW314.80 g/mol
LogP2.84
Rot. Bonds4

About 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea

1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea (PubChem CID 4041828) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
PubChem CID4041828
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
SMILESCC(=NNC(=S)NC(C)C)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN4O2S/c1-7(2)14-12(20)16-15-8(3)9-4-5-10(13)11(6-9)17(18)19/h4-7H,1-3H3,(H2,14,16,20)
InChIKeyHCLBWGSGLMYOFX-UHFFFAOYSA-N
XLogP2.84
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 52.84
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

4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 4922985
1-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(2-fluorophenyl)thiourea
CID 7933632
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724
1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 3526118
3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine
CID 7987802
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea (CID 4041828) is 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea is CC(=NNC(=S)NC(C)C)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea?
The InChIKey is HCLBWGSGLMYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-7(2)14-12(20)16-15-8(3)9-4-5-10(13)11(6-9)17(18)19/h4-7H,1-3H3,(H2,14,16,20).
What are the key properties of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea?
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea has a molecular weight of 314.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 4041828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).