1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea

C25H37F6N3S — CID 102593441

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
SMILESCCCCCN(CCCCC)C1CCCCC1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H37F6N3S/c1-3-5-9-13-34(14-10-6-4-2)22-12-8-7-11-21(22)33-23(35)32-20-16-18(24(26,27)28)15-19(17-20)25(29,30)31/h15-17,21-22H,3-14H2,1-2H3,(H2,32,33,35)
InChIKeyPYSFTNJVCKUDCT-UHFFFAOYSA-N
MW525.65 g/mol
LogP8.00
Rot. Bonds11

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea (PubChem CID 102593441) has the molecular formula C25H37F6N3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
PubChem CID102593441
Molecular FormulaC25H37F6N3S
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
SMILESCCCCCN(CCCCC)C1CCCCC1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H37F6N3S/c1-3-5-9-13-34(14-10-6-4-2)22-12-8-7-11-21(22)33-23(35)32-20-16-18(24(26,27)28)15-19(17-20)25(29,30)31/h15-17,21-22H,3-14H2,1-2H3,(H2,32,33,35)
InChIKeyPYSFTNJVCKUDCT-UHFFFAOYSA-N
XLogP8.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
CID 102154821
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 118684831
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867
5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
CID 134973945
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
CID 166946274
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea (CID 102593441) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea is CCCCCN(CCCCC)C1CCCCC1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea?
The InChIKey is PYSFTNJVCKUDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F6N3S/c1-3-5-9-13-34(14-10-6-4-2)22-12-8-7-11-21(22)33-23(35)32-20-16-18(24(26,27)28)15-19(17-20)25(29,30)31/h15-17,21-22H,3-14H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea has a molecular weight of 525.65 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea is sourced from PubChem (CID 102593441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).