1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

C20H22N4S2 — CID 4670050

IUPAC1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H22N4S2/c1-3-15-6-5-7-16(4-2)19(15)22-20(25)21-12-14-8-10-17(11-9-14)18-13-26-24-23-18/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,25)
InChIKeyYVEOAJXJGZYDPV-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.82
Rot. Bonds6

About 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (PubChem CID 4670050) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
PubChem CID4670050
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H22N4S2/c1-3-15-6-5-7-16(4-2)19(15)22-20(25)21-12-14-8-10-17(11-9-14)18-13-26-24-23-18/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,25)
InChIKeyYVEOAJXJGZYDPV-UHFFFAOYSA-N
XLogP4.82
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17263012
(2-ethoxyphenyl)methyl N-[[4-(thiadiazol-4-yl)phenyl]methyl]carbamate
CID 6734267
1-benzyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 60577464
2,6-diethyl-N-[(4-methylphenyl)methyl]aniline
CID 63492108
1-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methyl]hydrazine
CID 169386844
4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
CID 20774353
diethoxy-sulfanylidene-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]-lambda5-phosphane
CID 2796809
1-(2,6-diethylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
CID 4220236
4-iodo-N-[[4-(thiadiazol-4-yl)phenyl]methyl]benzenesulfonamide
CID 3834955
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea
CID 139221653
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (CID 4670050) is 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is CCc1cccc(CC)c1NC(=S)NCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The InChIKey is YVEOAJXJGZYDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-3-15-6-5-7-16(4-2)19(15)22-20(25)21-12-14-8-10-17(11-9-14)18-13-26-24-23-18/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea has a molecular weight of 382.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 4670050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).