3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea

C14H18ClN3O2S — CID 7942200

IUPAC3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
SMILESCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C14H18ClN3O2S/c1-17(10-5-3-2-4-6-10)14(21)16-13-9-11(18(19)20)7-8-12(13)15/h7-10H,2-6H2,1H3,(H,16,21)
InChIKeyFXMXKJLPVLHOHH-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.21
Rot. Bonds3

About 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea

3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea (PubChem CID 7942200) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
PubChem CID7942200
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
SMILESCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C14H18ClN3O2S/c1-17(10-5-3-2-4-6-10)14(21)16-13-9-11(18(19)20)7-8-12(13)15/h7-10H,2-6H2,1H3,(H,16,21)
InChIKeyFXMXKJLPVLHOHH-UHFFFAOYSA-N
XLogP4.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-chloro-5-nitrophenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503669
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 7815371
N-(2-chloro-4-nitrophenyl)-2-[cyclohexyl(methyl)amino]propanamide
CID 3400010
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea (CID 7942200) is 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea is CN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea?
The InChIKey is FXMXKJLPVLHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-17(10-5-3-2-4-6-10)14(21)16-13-9-11(18(19)20)7-8-12(13)15/h7-10H,2-6H2,1H3,(H,16,21).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea?
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea has a molecular weight of 327.84 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea is sourced from PubChem (CID 7942200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).