(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile

C11H13N5S2 — CID 25482187

IUPAC(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1nnc(NC2CC2)s1
InChIInChI=1S/C11H13N5S2/c12-5-1-2-8(6-13)7-17-11-16-15-10(18-11)14-9-3-4-9/h8-9H,1-4,7H2,(H,14,15)/t8-/m0/s1
InChIKeyZTOPYTVMFTYEBT-QMMMGPOBSA-N
MW279.39 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile

(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile (PubChem CID 25482187) has the molecular formula C11H13N5S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
PubChem CID25482187
Molecular FormulaC11H13N5S2
Molecular Weight279.39 g/mol
Exact Mass279.06
IUPAC Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1nnc(NC2CC2)s1
InChIInChI=1S/C11H13N5S2/c12-5-1-2-8(6-13)7-17-11-16-15-10(18-11)14-9-3-4-9/h8-9H,1-4,7H2,(H,14,15)/t8-/m0/s1
InChIKeyZTOPYTVMFTYEBT-QMMMGPOBSA-N
XLogP2.65
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile (CID 25482187) is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile is N#CCC[C@@H](C#N)CSc1nnc(NC2CC2)s1.
What is the InChIKey of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The InChIKey is ZTOPYTVMFTYEBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N5S2/c12-5-1-2-8(6-13)7-17-11-16-15-10(18-11)14-9-3-4-9/h8-9H,1-4,7H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile has a molecular weight of 279.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 25482187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).