1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea

C36H42N6S3 — CID 122215413

IUPAC1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
SMILESCCc1c(CNC(=S)Nc2ccccc2)c(CC)c(CNC(=S)Nc2ccccc2)c(CC)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C36H42N6S3/c1-4-28-31(22-37-34(43)40-25-16-10-7-11-17-25)29(5-2)33(24-39-36(45)42-27-20-14-9-15-21-27)30(6-3)32(28)23-38-35(44)41-26-18-12-8-13-19-26/h7-21H,4-6,22-24H2,1-3H3,(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)
InChIKeyDQVPYJCGBUSHPU-UHFFFAOYSA-N
MW654.98 g/mol
LogP7.83
Rot. Bonds12

About 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea

1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea (PubChem CID 122215413) has the molecular formula C36H42N6S3 and a molecular weight of 654.98 g/mol. Its IUPAC name is 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
PubChem CID122215413
Molecular FormulaC36H42N6S3
Molecular Weight654.98 g/mol
Exact Mass654.26
IUPAC Name1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
SMILESCCc1c(CNC(=S)Nc2ccccc2)c(CC)c(CNC(=S)Nc2ccccc2)c(CC)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C36H42N6S3/c1-4-28-31(22-37-34(43)40-25-16-10-7-11-17-25)29(5-2)33(24-39-36(45)42-27-20-14-9-15-21-27)30(6-3)32(28)23-38-35(44)41-26-18-12-8-13-19-26/h7-21H,4-6,22-24H2,1-3H3,(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)
InChIKeyDQVPYJCGBUSHPU-UHFFFAOYSA-N
XLogP7.83
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 57.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
CID 47950220
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-(methylamino)-3-phenylthiourea
CID 13456646
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
CID 19326795
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea (CID 122215413) is 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea is CCc1c(CNC(=S)Nc2ccccc2)c(CC)c(CNC(=S)Nc2ccccc2)c(CC)c1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The InChIKey is DQVPYJCGBUSHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6S3/c1-4-28-31(22-37-34(43)40-25-16-10-7-11-17-25)29(5-2)33(24-39-36(45)42-27-20-14-9-15-21-27)30(6-3)32(28)23-38-35(44)41-26-18-12-8-13-19-26/h7-21H,4-6,22-24H2,1-3H3,(H2,37,40,43)(H2,38,41,44)(H2,39,42,45).
What are the key properties of 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea has a molecular weight of 654.98 g/mol, XLogP of 7.83, 12 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 122215413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).