1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea

C20H26N2S — CID 19675516

IUPAC1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
SMILESCC(C)c1ccc(C(C)NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H26N2S/c1-14(2)17-10-12-19(13-11-17)16(4)22-20(23)21-15(3)18-8-6-5-7-9-18/h5-16H,1-4H3,(H2,21,22,23)
InChIKeyIYOUSZKXVLKFSM-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.10
Rot. Bonds5

About 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea

1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea (PubChem CID 19675516) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
PubChem CID19675516
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
SMILESCC(C)c1ccc(C(C)NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H26N2S/c1-14(2)17-10-12-19(13-11-17)16(4)22-20(23)21-15(3)18-8-6-5-7-9-18/h5-16H,1-4H3,(H2,21,22,23)
InChIKeyIYOUSZKXVLKFSM-UHFFFAOYSA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.10
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-propan-2-yl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675507
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675506
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea (CID 19675516) is 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea is CC(C)c1ccc(C(C)NC(=S)NC(C)c2ccccc2)cc1.
What is the InChIKey of 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The InChIKey is IYOUSZKXVLKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-14(2)17-10-12-19(13-11-17)16(4)22-20(23)21-15(3)18-8-6-5-7-9-18/h5-16H,1-4H3,(H2,21,22,23).
What are the key properties of 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).