1-(3-methylbutan-2-yl)-3-phenylthiourea

C12H18N2S — CID 76615108

IUPAC1-(3-methylbutan-2-yl)-3-phenylthiourea
SMILESCC(C)C(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C12H18N2S/c1-9(2)10(3)13-12(15)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15)
InChIKeyJPXULYXECIAHFL-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.02
Rot. Bonds3

About 1-(3-methylbutan-2-yl)-3-phenylthiourea

1-(3-methylbutan-2-yl)-3-phenylthiourea (PubChem CID 76615108) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-phenylthiourea
PubChem CID76615108
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1-(3-methylbutan-2-yl)-3-phenylthiourea
SMILESCC(C)C(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C12H18N2S/c1-9(2)10(3)13-12(15)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15)
InChIKeyJPXULYXECIAHFL-UHFFFAOYSA-N
XLogP3.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.02
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-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(4-chlorophenyl)-3-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648030
1-(1-cyclopentylethyl)-3-phenylthiourea
CID 113235708
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-hexan-3-yl-3-phenylthiourea
CID 115596471

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-phenylthiourea (CID 76615108) is 1-(3-methylbutan-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-phenylthiourea is CC(C)C(C)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-phenylthiourea?
The InChIKey is JPXULYXECIAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(2)10(3)13-12(15)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15).
What are the key properties of 1-(3-methylbutan-2-yl)-3-phenylthiourea?
1-(3-methylbutan-2-yl)-3-phenylthiourea has a molecular weight of 222.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-phenylthiourea is sourced from PubChem (CID 76615108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).