1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea

C18H30N2S — CID 19675592

IUPAC1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)NCC(C)C)cc1
InChIInChI=1S/C18H30N2S/c1-6-14(5)15-8-10-16(11-9-15)17(7-2)20-18(21)19-12-13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3,(H2,19,20,21)
InChIKeyHRCYNGFQQXUIDT-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.77
Rot. Bonds7

About 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea

1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea (PubChem CID 19675592) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea
PubChem CID19675592
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)NCC(C)C)cc1
InChIInChI=1S/C18H30N2S/c1-6-14(5)15-8-10-16(11-9-15)17(7-2)20-18(21)19-12-13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3,(H2,19,20,21)
InChIKeyHRCYNGFQQXUIDT-UHFFFAOYSA-N
XLogP4.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.77
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-(2-methylpropyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675508
1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea
CID 19675584
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(4-butan-2-ylphenyl)-N-methylpropan-1-amine
CID 43483040
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea
CID 8696980
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675428
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea (CID 19675592) is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea is CCC(C)c1ccc(C(CC)NC(=S)NCC(C)C)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea?
The InChIKey is HRCYNGFQQXUIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-6-14(5)15-8-10-16(11-9-15)17(7-2)20-18(21)19-12-13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea?
1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea has a molecular weight of 306.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19675592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).