1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea

C13H19N5O4S2 — CID 3440829

IUPAC1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESNS(=O)(=O)c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N5O4S2/c14-24(21,22)10-6-7-11(12(8-10)18(19)20)16-17-13(23)15-9-4-2-1-3-5-9/h6-9,16H,1-5H2,(H2,14,21,22)(H2,15,17,23)
InChIKeyMWQCQINGVDUXFP-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.37
Rot. Bonds5

About 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea

1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea (PubChem CID 3440829) has the molecular formula C13H19N5O4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
PubChem CID3440829
Molecular FormulaC13H19N5O4S2
Molecular Weight373.46 g/mol
Exact Mass373.09
IUPAC Name1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESNS(=O)(=O)c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N5O4S2/c14-24(21,22)10-6-7-11(12(8-10)18(19)20)16-17-13(23)15-9-4-2-1-3-5-9/h6-9,16H,1-5H2,(H2,14,21,22)(H2,15,17,23)
InChIKeyMWQCQINGVDUXFP-UHFFFAOYSA-N
XLogP1.37
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3671921
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4216351
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea (CID 3440829) is 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea is NS(=O)(=O)c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The InChIKey is MWQCQINGVDUXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S2/c14-24(21,22)10-6-7-11(12(8-10)18(19)20)16-17-13(23)15-9-4-2-1-3-5-9/h6-9,16H,1-5H2,(H2,14,21,22)(H2,15,17,23).
What are the key properties of 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea has a molecular weight of 373.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea is sourced from PubChem (CID 3440829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).