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

C22H19N5S2 — CID 3002893

IUPAC1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCc1ccccc1Nc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C22H19N5S2/c1-15-7-5-6-10-19(15)25-22-27-26-20(29-22)16-11-13-18(14-12-16)24-21(28)23-17-8-3-2-4-9-17/h2-14H,1H3,(H,25,27)(H2,23,24,28)
InChIKeyFBDQGEITCJWMHV-UHFFFAOYSA-N
MW417.56 g/mol
LogP6.07
Rot. Bonds5

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

1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (PubChem CID 3002893) has the molecular formula C22H19N5S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
PubChem CID3002893
Molecular FormulaC22H19N5S2
Molecular Weight417.56 g/mol
Exact Mass417.11
IUPAC Name1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCc1ccccc1Nc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C22H19N5S2/c1-15-7-5-6-10-19(15)25-22-27-26-20(29-22)16-11-13-18(14-12-16)24-21(28)23-17-8-3-2-4-9-17/h2-14H,1H3,(H,25,27)(H2,23,24,28)
InChIKeyFBDQGEITCJWMHV-UHFFFAOYSA-N
XLogP6.07
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (CID 3002893) is 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is Cc1ccccc1Nc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1.
What is the InChIKey of 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The InChIKey is FBDQGEITCJWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5S2/c1-15-7-5-6-10-19(15)25-22-27-26-20(29-22)16-11-13-18(14-12-16)24-21(28)23-17-8-3-2-4-9-17/h2-14H,1H3,(H,25,27)(H2,23,24,28).
What are the key properties of 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea has a molecular weight of 417.56 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 3002893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).