3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea

C41H36N4S2 — CID 19693310

IUPAC3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
SMILESCc1cc(Cc2ccc(NC(=S)N(c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36N4S2/c1-30-27-32(23-25-38(30)42-40(46)44(34-15-7-3-8-16-34)35-17-9-4-10-18-35)29-33-24-26-39(31(2)28-33)43-41(47)45(36-19-11-5-12-20-36)37-21-13-6-14-22-37/h3-28H,29H2,1-2H3,(H,42,46)(H,43,47)
InChIKeySCKFSCUHVNFFEO-UHFFFAOYSA-N
MW648.90 g/mol
LogP10.96
Rot. Bonds8

About 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea

3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea (PubChem CID 19693310) has the molecular formula C41H36N4S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea.

Molecular Properties

Compound Name3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
PubChem CID19693310
Molecular FormulaC41H36N4S2
Molecular Weight648.90 g/mol
Exact Mass648.24
IUPAC Name3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
SMILESCc1cc(Cc2ccc(NC(=S)N(c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36N4S2/c1-30-27-32(23-25-38(30)42-40(46)44(34-15-7-3-8-16-34)35-17-9-4-10-18-35)29-33-24-26-39(31(2)28-33)43-41(47)45(36-19-11-5-12-20-36)37-21-13-6-14-22-37/h3-28H,29H2,1-2H3,(H,42,46)(H,43,47)
InChIKeySCKFSCUHVNFFEO-UHFFFAOYSA-N
XLogP10.96
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 510.96
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-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
1-amino-1-benzyl-3-(4-bromo-2-methylphenyl)thiourea
CID 134112957
1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea
CID 23962874
N-[2-methyl-4-[[3-methyl-4-(naphthalene-1-carbonylamino)phenyl]methyl]phenyl]naphthalene-1-carboxamide
CID 2179862
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1,1-diphenyl-3-propylthiourea
CID 59644427
1-(4-ethyl-2-methylphenyl)-3-methylurea
CID 23348894
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
N'-benzyl-N-(2,4-dimethylphenyl)-N'-phenyloxamide
CID 108515457

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea?
The IUPAC name of 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea (CID 19693310) is 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea.
What is the SMILES notation for 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea?
The canonical SMILES for 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea is Cc1cc(Cc2ccc(NC(=S)N(c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=S)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea?
The InChIKey is SCKFSCUHVNFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4S2/c1-30-27-32(23-25-38(30)42-40(46)44(34-15-7-3-8-16-34)35-17-9-4-10-18-35)29-33-24-26-39(31(2)28-33)43-41(47)45(36-19-11-5-12-20-36)37-21-13-6-14-22-37/h3-28H,29H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea?
3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea has a molecular weight of 648.90 g/mol, XLogP of 10.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea is sourced from PubChem (CID 19693310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).