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

C17H17N5S2 — CID 3002889

IUPAC1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C17H17N5S2/c1-2-18-17-22-21-15(24-17)12-8-10-14(11-9-12)20-16(23)19-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,23)
InChIKeyCUWYZDRREWBUEC-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.45
Rot. Bonds5

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

1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (PubChem CID 3002889) has the molecular formula C17H17N5S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
PubChem CID3002889
Molecular FormulaC17H17N5S2
Molecular Weight355.49 g/mol
Exact Mass355.09
IUPAC Name1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESCCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C17H17N5S2/c1-2-18-17-22-21-15(24-17)12-8-10-14(11-9-12)20-16(23)19-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,23)
InChIKeyCUWYZDRREWBUEC-UHFFFAOYSA-N
XLogP4.45
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.45
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-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (CID 3002889) is 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is CCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1.
What is the InChIKey of 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The InChIKey is CUWYZDRREWBUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S2/c1-2-18-17-22-21-15(24-17)12-8-10-14(11-9-12)20-16(23)19-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,23).
What are the key properties of 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea has a molecular weight of 355.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 3002889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).