1-prop-2-ynyl-3-(thiadiazol-5-yl)urea

C6H6N4OS — CID 118947636

IUPAC1-prop-2-ynyl-3-(thiadiazol-5-yl)urea
SMILESC#CCNC(=O)Nc1cnns1
InChIInChI=1S/C6H6N4OS/c1-2-3-7-6(11)9-5-4-8-10-12-5/h1,4H,3H2,(H2,7,9,11)
InChIKeySJLKYVBZXIMOAM-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.29
Rot. Bonds2

About 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea

1-prop-2-ynyl-3-(thiadiazol-5-yl)urea (PubChem CID 118947636) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-prop-2-ynyl-3-(thiadiazol-5-yl)urea
PubChem CID118947636
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name1-prop-2-ynyl-3-(thiadiazol-5-yl)urea
SMILESC#CCNC(=O)Nc1cnns1
InChIInChI=1S/C6H6N4OS/c1-2-3-7-6(11)9-5-4-8-10-12-5/h1,4H,3H2,(H2,7,9,11)
InChIKeySJLKYVBZXIMOAM-UHFFFAOYSA-N
XLogP0.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-1,2,3-Thiadiazol-5-ylurea
CID 18352222
1-Ethyl-1-methyl-3-(thiadiazol-5-yl)urea
CID 86807489
1-Butyl-1-ethyl-3-(thiadiazol-5-yl)urea
CID 99836113
N-Cyclopentyl-N'-1,2,3-thiadiazol-5-ylurea
CID 23044826
1-(Thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 107649831
1-(2-Fluoroethyl)-3-(thiadiazol-5-yl)urea
CID 130668369
1-(1-Fluoropropan-2-yl)-3-(thiadiazol-5-yl)urea
CID 130679934
1-(2,2-Difluoroethyl)-1-methyl-3-(thiadiazol-5-yl)urea
CID 132297949
1,1-Dimethyl-3-(1,2,3-thiadiazol-5-yl)urea
CID 1499050
N-Methyl-N'-1,2,3-thiadiazol-5-ylurea
CID 13729976
N,N'-Dimethyl-N-1,2,3-thiadiazol-5-ylurea
CID 13729978
1-Butyl-3-(thiadiazol-5-yl)urea
CID 103279685

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea (CID 118947636) is 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea is C#CCNC(=O)Nc1cnns1.
What is the InChIKey of 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea?
The InChIKey is SJLKYVBZXIMOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-2-3-7-6(11)9-5-4-8-10-12-5/h1,4H,3H2,(H2,7,9,11).
What are the key properties of 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea?
1-prop-2-ynyl-3-(thiadiazol-5-yl)urea has a molecular weight of 182.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).