1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea

C18H19N5S2 — CID 5270695

IUPAC1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea
SMILESCCCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C18H19N5S2/c1-2-12-19-18-23-22-16(25-18)13-8-10-15(11-9-13)21-17(24)20-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,23)(H2,20,21,24)
InChIKeyXUGSVANIGNPTSF-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.84
Rot. Bonds6

About 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea

1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea (PubChem CID 5270695) has the molecular formula C18H19N5S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea
PubChem CID5270695
Molecular FormulaC18H19N5S2
Molecular Weight369.52 g/mol
Exact Mass369.11
IUPAC Name1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea
SMILESCCCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C18H19N5S2/c1-2-12-19-18-23-22-16(25-18)13-8-10-15(11-9-13)21-17(24)20-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,23)(H2,20,21,24)
InChIKeyXUGSVANIGNPTSF-UHFFFAOYSA-N
XLogP4.84
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.84
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-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea?
The IUPAC name of 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea (CID 5270695) is 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea is CCCNc1nnc(-c2ccc(NC(=S)Nc3ccccc3)cc2)s1.
What is the InChIKey of 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea?
The InChIKey is XUGSVANIGNPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S2/c1-2-12-19-18-23-22-16(25-18)13-8-10-15(11-9-13)21-17(24)20-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,23)(H2,20,21,24).
What are the key properties of 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea?
1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea has a molecular weight of 369.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]phenyl]thiourea is sourced from PubChem (CID 5270695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).