1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea

C18H22N2S — CID 8903102

IUPAC1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@@H](C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-13(2)19-18(21)20-14(3)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyJFSWJZAAJTXBJB-AWEZNQCLSA-N
MW298.45 g/mol
LogP4.29
Rot. Bonds4

About 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea

1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea (PubChem CID 8903102) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
PubChem CID8903102
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@@H](C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-13(2)19-18(21)20-14(3)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyJFSWJZAAJTXBJB-AWEZNQCLSA-N
XLogP4.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.29
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-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
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-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
2-methyl-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 43011131
1-[(1R)-1-(4-phenylphenyl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
CID 9111467
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
[(1R)-1-phenylethyl]thiourea
CID 696701
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea (CID 8903102) is 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea is CC(C)NC(=S)N[C@@H](C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea?
The InChIKey is JFSWJZAAJTXBJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13(2)19-18(21)20-14(3)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea?
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea has a molecular weight of 298.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 8903102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).