1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea

C20H27N3OS2 — CID 55397772

IUPAC1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCOc1ccccc1C(CNC(=S)NCCSc1ccccc1)N(C)C
InChIInChI=1S/C20H27N3OS2/c1-23(2)18(17-11-7-8-12-19(17)24-3)15-22-20(25)21-13-14-26-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H2,21,22,25)
InChIKeyLINVJWAPIIKGAC-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.55
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 55397772) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID55397772
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCOc1ccccc1C(CNC(=S)NCCSc1ccccc1)N(C)C
InChIInChI=1S/C20H27N3OS2/c1-23(2)18(17-11-7-8-12-19(17)24-3)15-22-20(25)21-13-14-26-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H2,21,22,25)
InChIKeyLINVJWAPIIKGAC-UHFFFAOYSA-N
XLogP3.55
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 55350071
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8655031
N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 31308885
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 8771362
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzamide;hydrochloride
CID 52985226
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076917

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea (CID 55397772) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea is COc1ccccc1C(CNC(=S)NCCSc1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is LINVJWAPIIKGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-23(2)18(17-11-7-8-12-19(17)24-3)15-22-20(25)21-13-14-26-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea?
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 389.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 55397772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).