1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea

C14H19ClN4O2S — CID 9095178

IUPAC1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
SMILESCCN1CCC(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H19ClN4O2S/c1-2-18-7-5-10(6-8-18)16-14(22)17-13-9-11(19(20)21)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3,(H2,16,17,22)
InChIKeyXLSDAVDONHNZSW-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea

1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea (PubChem CID 9095178) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
PubChem CID9095178
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
SMILESCCN1CCC(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H19ClN4O2S/c1-2-18-7-5-10(6-8-18)16-14(22)17-13-9-11(19(20)21)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3,(H2,16,17,22)
InChIKeyXLSDAVDONHNZSW-UHFFFAOYSA-N
XLogP3.02
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
CID 8684631
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea (CID 9095178) is 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea is CCN1CCC(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The InChIKey is XLSDAVDONHNZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-2-18-7-5-10(6-8-18)16-14(22)17-13-9-11(19(20)21)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3,(H2,16,17,22).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea has a molecular weight of 342.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 9095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).