1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

C14H17F3N4O2S — CID 7941409

IUPAC1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H17F3N4O2S/c15-14(16,17)9-6-7-11(12(8-9)21(22)23)19-20-13(24)18-10-4-2-1-3-5-10/h6-8,10,19H,1-5H2,(H2,18,20,24)
InChIKeyUTTYUIVVTYORKD-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.74
Rot. Bonds4

About 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7941409) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7941409
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC Name1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H17F3N4O2S/c15-14(16,17)9-6-7-11(12(8-9)21(22)23)19-20-13(24)18-10-4-2-1-3-5-10/h6-8,10,19H,1-5H2,(H2,18,20,24)
InChIKeyUTTYUIVVTYORKD-UHFFFAOYSA-N
XLogP3.74
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941413
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7941409) is 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is UTTYUIVVTYORKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c15-14(16,17)9-6-7-11(12(8-9)21(22)23)19-20-13(24)18-10-4-2-1-3-5-10/h6-8,10,19H,1-5H2,(H2,18,20,24).
What are the key properties of 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 362.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7941409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).