1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea

C10H11ClN4O3S — CID 135683723

IUPAC1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11ClN4O3S/c1-2-12-10(19)14-13-5-6-3-7(11)4-8(9(6)16)15(17)18/h3-5,16H,2H2,1H3,(H2,12,14,19)/b13-5+
InChIKeyBHIKKQASRJJMRW-WLRTZDKTSA-N
MW302.74 g/mol
LogP1.77
Rot. Bonds4

About 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 135683723) has the molecular formula C10H11ClN4O3S and a molecular weight of 302.74 g/mol. Its IUPAC name is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
PubChem CID135683723
Molecular FormulaC10H11ClN4O3S
Molecular Weight302.74 g/mol
Exact Mass302.02
IUPAC Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11ClN4O3S/c1-2-12-10(19)14-13-5-6-3-7(11)4-8(9(6)16)15(17)18/h3-5,16H,2H2,1H3,(H2,12,14,19)/b13-5+
InChIKeyBHIKKQASRJJMRW-WLRTZDKTSA-N
XLogP1.77
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
CID 135796396
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135612617
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508738
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135716129
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea (CID 135683723) is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is BHIKKQASRJJMRW-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H11ClN4O3S/c1-2-12-10(19)14-13-5-6-3-7(11)4-8(9(6)16)15(17)18/h3-5,16H,2H2,1H3,(H2,12,14,19)/b13-5+.
What are the key properties of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 302.74 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135683723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).