1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea

C18H25F6N3S — CID 89493468

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea
SMILESCC(C)CC[C@H](CN(C)C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H25F6N3S/c1-11(2)5-6-14(10-27(3)4)25-16(28)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H2,25,26,28)/t14-/m1/s1
InChIKeyLLBSEHFZLIEHJN-CQSZACIVSA-N
MW429.47 g/mol
LogP5.38
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea (PubChem CID 89493468) has the molecular formula C18H25F6N3S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea
PubChem CID89493468
Molecular FormulaC18H25F6N3S
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea
SMILESCC(C)CC[C@H](CN(C)C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H25F6N3S/c1-11(2)5-6-14(10-27(3)4)25-16(28)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H2,25,26,28)/t14-/m1/s1
InChIKeyLLBSEHFZLIEHJN-CQSZACIVSA-N
XLogP5.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]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-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
CID 135331948
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea
CID 56649835
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea (CID 89493468) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea is CC(C)CC[C@H](CN(C)C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea?
The InChIKey is LLBSEHFZLIEHJN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25F6N3S/c1-11(2)5-6-14(10-27(3)4)25-16(28)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H2,25,26,28)/t14-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea has a molecular weight of 429.47 g/mol, XLogP of 5.38, 7 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-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea is sourced from PubChem (CID 89493468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).