1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea

C18H20F2N2OS — CID 9231601

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
SMILESCCC[C@H](NC(=S)Nc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H20F2N2OS/c1-2-6-16(13-7-4-3-5-8-13)22-18(24)21-14-9-11-15(12-10-14)23-17(19)20/h3-5,7-12,16-17H,2,6H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyIJEVNXTWGCKKAI-INIZCTEOSA-N
MW350.43 g/mol
LogP5.12
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea (PubChem CID 9231601) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
PubChem CID9231601
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
SMILESCCC[C@H](NC(=S)Nc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H20F2N2OS/c1-2-6-16(13-7-4-3-5-8-13)22-18(24)21-14-9-11-15(12-10-14)23-17(19)20/h3-5,7-12,16-17H,2,6H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyIJEVNXTWGCKKAI-INIZCTEOSA-N
XLogP5.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
CID 9231570
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylbutyl)propanamide
CID 112814215
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[(1R)-1,2-diphenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 6958648
1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea
CID 133197037
1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
CID 7775054
(3S)-3-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502651
[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
CID 7775053
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
(2S,3S)-N-[4-(difluoromethoxy)phenyl]-3-methyl-2-phenylpentanamide
CID 8502612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea (CID 9231601) is 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea is CCC[C@H](NC(=S)Nc1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea?
The InChIKey is IJEVNXTWGCKKAI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-2-6-16(13-7-4-3-5-8-13)22-18(24)21-14-9-11-15(12-10-14)23-17(19)20/h3-5,7-12,16-17H,2,6H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea has a molecular weight of 350.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea is sourced from PubChem (CID 9231601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).