1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea

C17H16N4OS2 — CID 155927238

IUPAC1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
SMILESCOc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4OS2/c1-22-14-9-7-12(8-10-14)11-15-20-21-17(24-15)19-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,21,23)
InChIKeyVPIAWZMBGJKAJJ-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.95
Rot. Bonds5

About 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea

1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea (PubChem CID 155927238) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
PubChem CID155927238
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
SMILESCOc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4OS2/c1-22-14-9-7-12(8-10-14)11-15-20-21-17(24-15)19-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,21,23)
InChIKeyVPIAWZMBGJKAJJ-UHFFFAOYSA-N
XLogP3.95
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
2,6-dichloro-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1303432
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
3-(benzenesulfonamido)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225930
1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 86897173

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea (CID 155927238) is 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea is COc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The InChIKey is VPIAWZMBGJKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-22-14-9-7-12(8-10-14)11-15-20-21-17(24-15)19-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,21,23).
What are the key properties of 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea has a molecular weight of 356.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 155927238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).