3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C19H23N5OS2 — CID 154980207

IUPAC3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1ccc(CCc2cn(CCCS)nn2)cc1
InChIInChI=1S/C19H23N5OS2/c25-18-17-3-1-11-23(17)19(27)24(18)16-8-5-14(6-9-16)4-7-15-13-22(21-20-15)10-2-12-26/h5-6,8-9,13,17,26H,1-4,7,10-12H2
InChIKeyUGPKRLYJHNXUHP-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.48
Rot. Bonds7

About 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 154980207) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID154980207
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1ccc(CCc2cn(CCCS)nn2)cc1
InChIInChI=1S/C19H23N5OS2/c25-18-17-3-1-11-23(17)19(27)24(18)16-8-5-14(6-9-16)4-7-15-13-22(21-20-15)10-2-12-26/h5-6,8-9,13,17,26H,1-4,7,10-12H2
InChIKeyUGPKRLYJHNXUHP-UHFFFAOYSA-N
XLogP2.48
TPSA54.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 154980207) is 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(=S)N1c1ccc(CCc2cn(CCCS)nn2)cc1.
What is the InChIKey of 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is UGPKRLYJHNXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c25-18-17-3-1-11-23(17)19(27)24(18)16-8-5-14(6-9-16)4-7-15-13-22(21-20-15)10-2-12-26/h5-6,8-9,13,17,26H,1-4,7,10-12H2.
What are the key properties of 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 401.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-2-[4-[2-[1-(3-sulfanylpropyl)triazol-4-yl]ethyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 154980207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).