1-(1-phenylethyl)-3-propan-2-ylthiourea

C12H18N2S — CID 19649780

IUPAC1-(1-phenylethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C12H18N2S/c1-9(2)13-12(15)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15)
InChIKeyXYDVMDBYMJWSGK-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.62
Rot. Bonds3

About 1-(1-phenylethyl)-3-propan-2-ylthiourea

1-(1-phenylethyl)-3-propan-2-ylthiourea (PubChem CID 19649780) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-propan-2-ylthiourea
PubChem CID19649780
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1-(1-phenylethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C12H18N2S/c1-9(2)13-12(15)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15)
InChIKeyXYDVMDBYMJWSGK-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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

1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-propan-2-yl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675507
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
[(1R)-1-phenylethyl]thiourea
CID 696701
1-phenylethylcarbamodithioic acid
CID 3032776
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1-phenylethyl)-3-propan-2-ylthiourea (CID 19649780) is 1-(1-phenylethyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC(C)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-propan-2-ylthiourea?
The InChIKey is XYDVMDBYMJWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(2)13-12(15)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,13,14,15).
What are the key properties of 1-(1-phenylethyl)-3-propan-2-ylthiourea?
1-(1-phenylethyl)-3-propan-2-ylthiourea has a molecular weight of 222.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 19649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).