1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea

C15H17N5OS — CID 71861235

IUPAC1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea
SMILESCCN(CC(C)C#N)C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C15H17N5OS/c1-3-20(9-11(2)8-16)15(21)17-13-6-4-12(5-7-13)14-10-22-19-18-14/h4-7,10-11H,3,9H2,1-2H3,(H,17,21)
InChIKeyXBIKIHCHKUUFCL-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.22
Rot. Bonds5

About 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea

1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea (PubChem CID 71861235) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea
PubChem CID71861235
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea
SMILESCCN(CC(C)C#N)C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C15H17N5OS/c1-3-20(9-11(2)8-16)15(21)17-13-6-4-12(5-7-13)14-10-22-19-18-14/h4-7,10-11H,3,9H2,1-2H3,(H,17,21)
InChIKeyXBIKIHCHKUUFCL-UHFFFAOYSA-N
XLogP3.22
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The IUPAC name of 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea (CID 71861235) is 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea is CCN(CC(C)C#N)C(=O)Nc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The InChIKey is XBIKIHCHKUUFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-3-20(9-11(2)8-16)15(21)17-13-6-4-12(5-7-13)14-10-22-19-18-14/h4-7,10-11H,3,9H2,1-2H3,(H,17,21).
What are the key properties of 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea has a molecular weight of 315.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-1-ethyl-3-[4-(thiadiazol-4-yl)phenyl]urea is sourced from PubChem (CID 71861235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).