1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea

C31H40N4S2 — CID 4829930

IUPAC1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCN(Cc1ccccc1)C(=S)Nc1c(CC)cccc1CC
InChIInChI=1S/C31H40N4S2/c1-5-24-16-12-17-25(6-2)28(24)33-30(36)32-20-21-35(22-23-14-10-9-11-15-23)31(37)34-29-26(7-3)18-13-19-27(29)8-4/h9-19H,5-8,20-22H2,1-4H3,(H,34,37)(H2,32,33,36)
InChIKeyYECCPYJJCOJDHT-UHFFFAOYSA-N
MW532.82 g/mol
LogP7.12
Rot. Bonds11

About 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea

1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea (PubChem CID 4829930) has the molecular formula C31H40N4S2 and a molecular weight of 532.82 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
PubChem CID4829930
Molecular FormulaC31H40N4S2
Molecular Weight532.82 g/mol
Exact Mass532.27
IUPAC Name1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCN(Cc1ccccc1)C(=S)Nc1c(CC)cccc1CC
InChIInChI=1S/C31H40N4S2/c1-5-24-16-12-17-25(6-2)28(24)33-30(36)32-20-21-35(22-23-14-10-9-11-15-23)31(37)34-29-26(7-3)18-13-19-27(29)8-4/h9-19H,5-8,20-22H2,1-4H3,(H,34,37)(H2,32,33,36)
InChIKeyYECCPYJJCOJDHT-UHFFFAOYSA-N
XLogP7.12
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 5020523
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8559751
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
1-(2,6-diethylphenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]thiourea
CID 8684319
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
N-benzyl-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113054043
2-[benzyl(ethyl)amino]-N-(2,6-diethylphenyl)acetamide
CID 78787460

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea?
The IUPAC name of 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea (CID 4829930) is 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea is CCc1cccc(CC)c1NC(=S)NCCN(Cc1ccccc1)C(=S)Nc1c(CC)cccc1CC.
What is the InChIKey of 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea?
The InChIKey is YECCPYJJCOJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4S2/c1-5-24-16-12-17-25(6-2)28(24)33-30(36)32-20-21-35(22-23-14-10-9-11-15-23)31(37)34-29-26(7-3)18-13-19-27(29)8-4/h9-19H,5-8,20-22H2,1-4H3,(H,34,37)(H2,32,33,36).
What are the key properties of 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea?
1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea has a molecular weight of 532.82 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea is sourced from PubChem (CID 4829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).