1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea

C18H22N2S — CID 92679253

IUPAC1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H22N2S/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(21)19-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1
InChIKeyHNLXDPQIFAJMEE-KRWDZBQOSA-N
MW298.45 g/mol
LogP4.76
Rot. Bonds5

About 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea

1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea (PubChem CID 92679253) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
PubChem CID92679253
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H22N2S/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(21)19-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1
InChIKeyHNLXDPQIFAJMEE-KRWDZBQOSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.76
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-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799
1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
CID 133215604
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100653732
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea?
The IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea (CID 92679253) is 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea?
The canonical SMILES for 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea is CC(C)C[C@H](NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea?
The InChIKey is HNLXDPQIFAJMEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(21)19-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea?
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea has a molecular weight of 298.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea is sourced from PubChem (CID 92679253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).