1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea

C14H22N2S — CID 19652822

IUPAC1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
SMILESCCC(C)(C)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-4-14(2,3)16-13(17)15-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyUVBRPJCGDDKPOV-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea

1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 19652822) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID19652822
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
SMILESCCC(C)(C)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-4-14(2,3)16-13(17)15-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyUVBRPJCGDDKPOV-UHFFFAOYSA-N
XLogP2.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.88
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-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-(2-phenylethyl)ethanethioamide
CID 58678856
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
N-(2-phenylethyl)benzenecarbothioamide
CID 708576

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea (CID 19652822) is 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea is CCC(C)(C)NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is UVBRPJCGDDKPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-14(2,3)16-13(17)15-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea?
1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 250.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19652822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).