1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

C17H28N2S — CID 58663990

IUPAC1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
SMILESCC(C)CCNC(=S)NCc1ccc(CC(C)C)cc1
InChIInChI=1S/C17H28N2S/c1-13(2)9-10-18-17(20)19-12-16-7-5-15(6-8-16)11-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyQYVUCXNQBBFOJV-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.90
Rot. Bonds7

About 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea (PubChem CID 58663990) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
PubChem CID58663990
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
SMILESCC(C)CCNC(=S)NCc1ccc(CC(C)C)cc1
InChIInChI=1S/C17H28N2S/c1-13(2)9-10-18-17(20)19-12-16-7-5-15(6-8-16)11-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyQYVUCXNQBBFOJV-UHFFFAOYSA-N
XLogP3.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.90
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-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115214797
1-(3,3-diphenylpropyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19650233
N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520363
N'-[(4-ethoxyphenyl)methyl]-N-(3-methylbutyl)oxamide
CID 125144994
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782759
1-benzyl-3-propylthiourea
CID 12725927
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea (CID 58663990) is 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea is CC(C)CCNC(=S)NCc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea?
The InChIKey is QYVUCXNQBBFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-13(2)9-10-18-17(20)19-12-16-7-5-15(6-8-16)11-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea?
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea has a molecular weight of 292.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea is sourced from PubChem (CID 58663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).