1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea

C19H24N2S — CID 100704084

IUPAC1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H24N2S/c1-3-16(13-17-7-5-4-6-8-17)14-20-19(22)21-18-11-9-15(2)10-12-18/h4-12,16H,3,13-14H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyOAWRMJUNJXQGLU-INIZCTEOSA-N
MW312.48 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea

1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea (PubChem CID 100704084) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
PubChem CID100704084
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H24N2S/c1-3-16(13-17-7-5-4-6-8-17)14-20-19(22)21-18-11-9-15(2)10-12-18/h4-12,16H,3,13-14H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyOAWRMJUNJXQGLU-INIZCTEOSA-N
XLogP4.55
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 ≤ 54.55
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-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea (CID 100704084) is 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea is CC[C@H](CNC(=S)Nc1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea?
The InChIKey is OAWRMJUNJXQGLU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2S/c1-3-16(13-17-7-5-4-6-8-17)14-20-19(22)21-18-11-9-15(2)10-12-18/h4-12,16H,3,13-14H2,1-2H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea?
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea has a molecular weight of 312.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 100704084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).