1-cyclohexyl-3-(2,4-dinitroanilino)thiourea

C13H17N5O4S — CID 8657125

IUPAC1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H2,14,16,23)
InChIKeyNNQIMDUZVMPNDL-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.63
Rot. Bonds5

About 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea

1-cyclohexyl-3-(2,4-dinitroanilino)thiourea (PubChem CID 8657125) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
PubChem CID8657125
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H2,14,16,23)
InChIKeyNNQIMDUZVMPNDL-UHFFFAOYSA-N
XLogP2.63
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
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'}

Analyze 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
CID 8684631
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4216351
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
2-(cyclopentylamino)-N-(2,4-dinitrophenyl)acetamide
CID 17066729

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea (CID 8657125) is 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea is O=[N+]([O-])c1ccc(NNC(=S)NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea?
The InChIKey is NNQIMDUZVMPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H2,14,16,23).
What are the key properties of 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea?
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea has a molecular weight of 339.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,4-dinitroanilino)thiourea is sourced from PubChem (CID 8657125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).