1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea

C18H22ClN3S — CID 8727651

IUPAC1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
SMILESCN(C)[C@H](CNC(=S)NCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H22ClN3S/c1-22(2)17(15-10-6-7-11-16(15)19)13-21-18(23)20-12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyGEMOTWNMNUDIRB-QGZVFWFLSA-N
MW347.92 g/mol
LogP3.61
Rot. Bonds6

About 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea

1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (PubChem CID 8727651) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
PubChem CID8727651
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
SMILESCN(C)[C@H](CNC(=S)NCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H22ClN3S/c1-22(2)17(15-10-6-7-11-16(15)19)13-21-18(23)20-12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyGEMOTWNMNUDIRB-QGZVFWFLSA-N
XLogP3.61
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
4-[(carbamoylamino)methyl]-N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 31363572
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxybenzamide
CID 51866833
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
2-bromo-N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 8916135
3-(2-chlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83924215
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
5-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42910726
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 24638739

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (CID 8727651) is 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is CN(C)[C@H](CNC(=S)NCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The InChIKey is GEMOTWNMNUDIRB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-22(2)17(15-10-6-7-11-16(15)19)13-21-18(23)20-12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea has a molecular weight of 347.92 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 8727651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).