1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea

C19H24N2S — CID 7943701

IUPAC1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
SMILESCCCCNC(=S)N[C@H](C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H24N2S/c1-3-4-14-20-19(22)21-15(2)16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKeyYUFWVEIWSRUTME-OAHLLOKOSA-N
MW312.48 g/mol
LogP4.68
Rot. Bonds6

About 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea

1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea (PubChem CID 7943701) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
PubChem CID7943701
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
SMILESCCCCNC(=S)N[C@H](C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H24N2S/c1-3-4-14-20-19(22)21-15(2)16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKeyYUFWVEIWSRUTME-OAHLLOKOSA-N
XLogP4.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
N-butyl-2-[4-[2-oxo-2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30653757
N-butyl-2-[4-[2-oxo-2-[[(1R)-1-(4-phenylphenyl)ethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30653763
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
1-butyl-3-(1-pyridin-2-ylethyl)thiourea
CID 115570554
1-[(1R)-1-(4-phenylphenyl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
CID 9111467
1-[1-(4-ethylphenyl)ethyl]-3-propylthiourea
CID 19675086
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea (CID 7943701) is 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea is CCCCNC(=S)N[C@H](C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea?
The InChIKey is YUFWVEIWSRUTME-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2S/c1-3-4-14-20-19(22)21-15(2)16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1.
What are the key properties of 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea?
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea has a molecular weight of 312.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea is sourced from PubChem (CID 7943701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).