[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea

C12H15N5OS — CID 43750032

IUPAC[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea
SMILESCC(NCc1csnn1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H15N5OS/c1-8(14-6-11-7-19-17-16-11)9-2-4-10(5-3-9)15-12(13)18/h2-5,7-8,14H,6H2,1H3,(H3,13,15,18)
InChIKeyWCYYYRGBPHKZCQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.88
Rot. Bonds5

About [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea

[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea (PubChem CID 43750032) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea
PubChem CID43750032
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea
SMILESCC(NCc1csnn1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H15N5OS/c1-8(14-6-11-7-19-17-16-11)9-2-4-10(5-3-9)15-12(13)18/h2-5,7-8,14H,6H2,1H3,(H3,13,15,18)
InChIKeyWCYYYRGBPHKZCQ-UHFFFAOYSA-N
XLogP1.88
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea (CID 43750032) is [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea is CC(NCc1csnn1)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea?
The InChIKey is WCYYYRGBPHKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8(14-6-11-7-19-17-16-11)9-2-4-10(5-3-9)15-12(13)18/h2-5,7-8,14H,6H2,1H3,(H3,13,15,18).
What are the key properties of [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea?
[4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea has a molecular weight of 277.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(thiadiazol-4-ylmethylamino)ethyl]phenyl]urea is sourced from PubChem (CID 43750032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).