1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea

C19H24N2S — CID 9231570

IUPAC1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
SMILESCCC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C19H24N2S/c1-4-8-18(16-9-6-5-7-10-16)21-19(22)20-17-12-11-14(2)15(3)13-17/h5-7,9-13,18H,4,8H2,1-3H3,(H2,20,21,22)/t18-/m1/s1
InChIKeySMPTVMFKGDTGMR-GOSISDBHSA-N
MW312.48 g/mol
LogP5.13
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea

1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea (PubChem CID 9231570) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
PubChem CID9231570
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
SMILESCCC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C19H24N2S/c1-4-8-18(16-9-6-5-7-10-16)21-19(22)20-17-12-11-14(2)15(3)13-17/h5-7,9-13,18H,4,8H2,1-3H3,(H2,20,21,22)/t18-/m1/s1
InChIKeySMPTVMFKGDTGMR-GOSISDBHSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216307
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea (CID 9231570) is 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea is CCC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea?
The InChIKey is SMPTVMFKGDTGMR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N2S/c1-4-8-18(16-9-6-5-7-10-16)21-19(22)20-17-12-11-14(2)15(3)13-17/h5-7,9-13,18H,4,8H2,1-3H3,(H2,20,21,22)/t18-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea?
1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea has a molecular weight of 312.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea is sourced from PubChem (CID 9231570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).