1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea

C20H30F2N3S2+ — CID 7944814

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCCCC3)CCCCC2)cc1
InChIInChI=1S/C20H29F2N3S2/c21-18(22)27-17-9-7-16(8-10-17)24-19(26)23-15-20(11-3-1-4-12-20)25-13-5-2-6-14-25/h7-10,18H,1-6,11-15H2,(H2,23,24,26)/p+1
InChIKeyYJFZVPVENYHKAL-UHFFFAOYSA-O
MW414.61 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea (PubChem CID 7944814) has the molecular formula C20H30F2N3S2+ and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea
PubChem CID7944814
Molecular FormulaC20H30F2N3S2+
Molecular Weight414.61 g/mol
Exact Mass414.18
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCCCC3)CCCCC2)cc1
InChIInChI=1S/C20H29F2N3S2/c21-18(22)27-17-9-7-16(8-10-17)24-19(26)23-15-20(11-3-1-4-12-20)25-13-5-2-6-14-25/h7-10,18H,1-6,11-15H2,(H2,23,24,26)/p+1
InChIKeyYJFZVPVENYHKAL-UHFFFAOYSA-O
XLogP4.06
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]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-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea
CID 8683527
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 61459503
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea (CID 7944814) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea is FC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCCCC3)CCCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea?
The InChIKey is YJFZVPVENYHKAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29F2N3S2/c21-18(22)27-17-9-7-16(8-10-17)24-19(26)23-15-20(11-3-1-4-12-20)25-13-5-2-6-14-25/h7-10,18H,1-6,11-15H2,(H2,23,24,26)/p+1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea has a molecular weight of 414.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 7944814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).