N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide

C17H20ClF3N2OS — CID 54787017

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H20ClF3N2OS/c18-13-8-7-12(17(19,20)21)10-14(13)22-16(25)23-15(24)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,22,23,24,25)
InChIKeyHGAGDXTZFGQNRK-UHFFFAOYSA-N
MW392.87 g/mol
LogP5.53
Rot. Bonds4

About N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide (PubChem CID 54787017) has the molecular formula C17H20ClF3N2OS and a molecular weight of 392.87 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
PubChem CID54787017
Molecular FormulaC17H20ClF3N2OS
Molecular Weight392.87 g/mol
Exact Mass392.09
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H20ClF3N2OS/c18-13-8-7-12(17(19,20)21)10-14(13)22-16(25)23-15(24)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,22,23,24,25)
InChIKeyHGAGDXTZFGQNRK-UHFFFAOYSA-N
XLogP5.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
CID 4934261
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
2-cyclopentyl-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 54786307
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
CID 54781777

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide (CID 54787017) is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide is O=C(CCC1CCCCC1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide?
The InChIKey is HGAGDXTZFGQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2OS/c18-13-8-7-12(17(19,20)21)10-14(13)22-16(25)23-15(24)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,22,23,24,25).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide has a molecular weight of 392.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 54787017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).