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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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).