1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea

C22H19N5OS2 — CID 3002894

IUPAC1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCOc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C22H19N5OS2/c1-28-19-13-11-18(12-14-19)25-22-27-26-20(30-22)15-7-9-17(10-8-15)24-21(29)23-16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)(H2,23,24,29)
InChIKeyBYJMAGGGAQYWNB-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea

1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (PubChem CID 3002894) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
PubChem CID3002894
Molecular FormulaC22H19N5OS2
Molecular Weight433.56 g/mol
Exact Mass433.10
IUPAC Name1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCOc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C22H19N5OS2/c1-28-19-13-11-18(12-14-19)25-22-27-26-20(30-22)15-7-9-17(10-8-15)24-21(29)23-16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)(H2,23,24,29)
InChIKeyBYJMAGGGAQYWNB-UHFFFAOYSA-N
XLogP5.77
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-thiadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (4c)
CID 122198622
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
1-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
1-[5-(2-Benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 2895599
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792181
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 881040
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 948958
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-(5-phenyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645044
N-benzyl-2-[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 1335592

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (CID 3002894) is 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is COc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1.
What is the InChIKey of 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The InChIKey is BYJMAGGGAQYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-28-19-13-11-18(12-14-19)25-22-27-26-20(30-22)15-7-9-17(10-8-15)24-21(29)23-16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)(H2,23,24,29).
What are the key properties of 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea has a molecular weight of 433.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 3002894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).