1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C18H26F3N3OS — CID 118684831

IUPAC1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(NC(=S)N[C@H]2CCCC[C@@H]2N(C)CCO)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N3OS/c1-12-9-13(18(19,20)21)11-14(10-12)22-17(26)23-15-5-3-4-6-16(15)24(2)7-8-25/h9-11,15-16,25H,3-8H2,1-2H3,(H2,22,23,26)/t15-,16-/m0/s1
InChIKeyJHDRMZNGHUDIAC-HOTGVXAUSA-N
MW389.49 g/mol
LogP3.54
Rot. Bonds5

About 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 118684831) has the molecular formula C18H26F3N3OS and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID118684831
Molecular FormulaC18H26F3N3OS
Molecular Weight389.49 g/mol
Exact Mass389.17
IUPAC Name1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(NC(=S)N[C@H]2CCCC[C@@H]2N(C)CCO)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N3OS/c1-12-9-13(18(19,20)21)11-14(10-12)22-17(26)23-15-5-3-4-6-16(15)24(2)7-8-25/h9-11,15-16,25H,3-8H2,1-2H3,(H2,22,23,26)/t15-,16-/m0/s1
InChIKeyJHDRMZNGHUDIAC-HOTGVXAUSA-N
XLogP3.54
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
CID 102593441
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
CID 166946274
5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
CID 134973945
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 118684831) is 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is Cc1cc(NC(=S)N[C@H]2CCCC[C@@H]2N(C)CCO)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JHDRMZNGHUDIAC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26F3N3OS/c1-12-9-13(18(19,20)21)11-14(10-12)22-17(26)23-15-5-3-4-6-16(15)24(2)7-8-25/h9-11,15-16,25H,3-8H2,1-2H3,(H2,22,23,26)/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 389.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 118684831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).