1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea

C38H34N4S2 — CID 102094189

IUPAC1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea
SMILESCN(C(=S)Nc1cccc2ccccc12)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)C(=S)Nc1cccc2ccccc12
InChIInChI=1S/C38H34N4S2/c1-41(37(43)39-33-25-13-21-27-15-9-11-23-31(27)33)35(29-17-5-3-6-18-29)36(30-19-7-4-8-20-30)42(2)38(44)40-34-26-14-22-28-16-10-12-24-32(28)34/h3-26,35-36H,1-2H3,(H,39,43)(H,40,44)/t35-,36-/m1/s1
InChIKeyBOGMOMXYPKORQU-LQFQNGICSA-N
MW610.85 g/mol
LogP9.43
Rot. Bonds7

About 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea

1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea (PubChem CID 102094189) has the molecular formula C38H34N4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea
PubChem CID102094189
Molecular FormulaC38H34N4S2
Molecular Weight610.85 g/mol
Exact Mass610.22
IUPAC Name1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea
SMILESCN(C(=S)Nc1cccc2ccccc12)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)C(=S)Nc1cccc2ccccc12
InChIInChI=1S/C38H34N4S2/c1-41(37(43)39-33-25-13-21-27-15-9-11-23-31(27)33)35(29-17-5-3-6-18-29)36(30-19-7-4-8-20-30)42(2)38(44)40-34-26-14-22-28-16-10-12-24-32(28)34/h3-26,35-36H,1-2H3,(H,39,43)(H,40,44)/t35-,36-/m1/s1
InChIKeyBOGMOMXYPKORQU-LQFQNGICSA-N
XLogP9.43
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 59.43
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

3-naphthalen-1-yl-1,1-dipropylthiourea
CID 19653014
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19452294
1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea
CID 23934124
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
naphthalen-1-ylurea;hydrochloride
CID 141142203
1-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-naphthalen-1-ylurea
CID 40647880
[(2S)-2-phenylpropyl] N-naphthalen-1-ylcarbamate
CID 102238094
3-(2-chlorophenyl)-1-ethyl-1-naphthalen-1-ylthiourea
CID 23826628
3-(methylamino)-1-[methyl(naphthalen-1-yl)amino]-1-phenylpropan-2-ol
CID 24896804
2-(naphthalen-1-ylcarbamoylamino)-2-phenylacetic acid
CID 13306003

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea (CID 102094189) is 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea is CN(C(=S)Nc1cccc2ccccc12)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)C(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea?
The InChIKey is BOGMOMXYPKORQU-LQFQNGICSA-N. The full InChI is InChI=1S/C38H34N4S2/c1-41(37(43)39-33-25-13-21-27-15-9-11-23-31(27)33)35(29-17-5-3-6-18-29)36(30-19-7-4-8-20-30)42(2)38(44)40-34-26-14-22-28-16-10-12-24-32(28)34/h3-26,35-36H,1-2H3,(H,39,43)(H,40,44)/t35-,36-/m1/s1.
What are the key properties of 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea?
1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea has a molecular weight of 610.85 g/mol, XLogP of 9.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1R,2R)-2-[methyl(naphthalen-1-ylcarbamothioyl)amino]-1,2-diphenylethyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 102094189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).