1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea

C18H21ClN2S — CID 100704229

IUPAC1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-2-14(12-15-8-4-3-5-9-15)13-20-18(22)21-17-11-7-6-10-16(17)19/h3-11,14H,2,12-13H2,1H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyYMJDHIDSKRHPLN-AWEZNQCLSA-N
MW332.90 g/mol
LogP4.90
Rot. Bonds6

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

1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea (PubChem CID 100704229) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
PubChem CID100704229
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-2-14(12-15-8-4-3-5-9-15)13-20-18(22)21-17-11-7-6-10-16(17)19/h3-11,14H,2,12-13H2,1H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyYMJDHIDSKRHPLN-AWEZNQCLSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.90
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-(2-ethoxyphenyl)thiourea
CID 100704417
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3585678

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea (CID 100704229) is 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea is CC[C@H](CNC(=S)Nc1ccccc1Cl)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea?
The InChIKey is YMJDHIDSKRHPLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-2-14(12-15-8-4-3-5-9-15)13-20-18(22)21-17-11-7-6-10-16(17)19/h3-11,14H,2,12-13H2,1H3,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea?
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea has a molecular weight of 332.90 g/mol, XLogP of 4.90, 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-(2-chlorophenyl)thiourea is sourced from PubChem (CID 100704229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).