1-(3-methylbutyl)-3-(3-methylphenyl)thiourea

C13H20N2S — CID 887010

IUPAC1-(3-methylbutyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCC(C)C)c1
InChIInChI=1S/C13H20N2S/c1-10(2)7-8-14-13(16)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyYJBWNJQTWJVEDN-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea

1-(3-methylbutyl)-3-(3-methylphenyl)thiourea (PubChem CID 887010) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(3-methylphenyl)thiourea
PubChem CID887010
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-(3-methylbutyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCC(C)C)c1
InChIInChI=1S/C13H20N2S/c1-10(2)7-8-14-13(16)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyYJBWNJQTWJVEDN-UHFFFAOYSA-N
XLogP3.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea (CID 887010) is 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCC(C)C)c1.
What is the InChIKey of 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea?
The InChIKey is YJBWNJQTWJVEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10(2)7-8-14-13(16)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea?
1-(3-methylbutyl)-3-(3-methylphenyl)thiourea has a molecular weight of 236.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 887010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).