1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H17ClN4O3S — CID 5041687

IUPAC1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O3S/c1-9(10-4-5-12(15)13(7-10)19(20)21)17-18-14(23)16-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,18,23)
InChIKeyWGLOZPWGTZTQEL-UHFFFAOYSA-N
MW356.84 g/mol
LogP2.62
Rot. Bonds5

About 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 5041687) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID5041687
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC Name1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O3S/c1-9(10-4-5-12(15)13(7-10)19(20)21)17-18-14(23)16-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,18,23)
InChIKeyWGLOZPWGTZTQEL-UHFFFAOYSA-N
XLogP2.62
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 52.62
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-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 5041687) is 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is CC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WGLOZPWGTZTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c1-9(10-4-5-12(15)13(7-10)19(20)21)17-18-14(23)16-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,18,23).
What are the key properties of 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 356.84 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5041687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).