1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

C18H22N4O2S — CID 86875421

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-12-24-14-8-6-13(7-9-14)10-11-19-16(23)20-17-22-21-15(25-17)18(2,3)4/h1,6-9H,10-12H2,2-4H3,(H2,19,20,22,23)
InChIKeyHOJWUKCIKXAJJT-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.21
Rot. Bonds6

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (PubChem CID 86875421) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
PubChem CID86875421
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-12-24-14-8-6-13(7-9-14)10-11-19-16(23)20-17-22-21-15(25-17)18(2,3)4/h1,6-9H,10-12H2,2-4H3,(H2,19,20,22,23)
InChIKeyHOJWUKCIKXAJJT-UHFFFAOYSA-N
XLogP3.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-(2-phenylethyl)butanediamide
CID 2005532
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86876809
1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86940266
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
CID 86945247
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
N-tert-butyl-2-[[N'-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111385070
(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide
CID 56507126
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 30854193

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (CID 86875421) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is C#CCOc1ccc(CCNC(=O)Nc2nnc(C(C)(C)C)s2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The InChIKey is HOJWUKCIKXAJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-12-24-14-8-6-13(7-9-14)10-11-19-16(23)20-17-22-21-15(25-17)18(2,3)4/h1,6-9H,10-12H2,2-4H3,(H2,19,20,22,23).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea has a molecular weight of 358.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is sourced from PubChem (CID 86875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).