acetonitrile;(piperidin-3-ylamino)thiourea

C8H17N5S — CID 175347999

IUPACacetonitrile;(piperidin-3-ylamino)thiourea
SMILESCC#N.NC(=S)NNC1CCCNC1
InChIInChI=1S/C6H14N4S.C2H3N/c7-6(11)10-9-5-2-1-3-8-4-5;1-2-3/h5,8-9H,1-4H2,(H3,7,10,11);1H3
InChIKeyPAWOKKIQEIADHY-UHFFFAOYSA-N
MW215.33 g/mol
LogP-0.39
Rot. Bonds2

About acetonitrile;(piperidin-3-ylamino)thiourea

acetonitrile;(piperidin-3-ylamino)thiourea (PubChem CID 175347999) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is acetonitrile;(piperidin-3-ylamino)thiourea.

Molecular Properties

Compound Nameacetonitrile;(piperidin-3-ylamino)thiourea
PubChem CID175347999
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Nameacetonitrile;(piperidin-3-ylamino)thiourea
SMILESCC#N.NC(=S)NNC1CCCNC1
InChIInChI=1S/C6H14N4S.C2H3N/c7-6(11)10-9-5-2-1-3-8-4-5;1-2-3/h5,8-9H,1-4H2,(H3,7,10,11);1H3
InChIKeyPAWOKKIQEIADHY-UHFFFAOYSA-N
XLogP-0.39
TPSA85.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(piperidin-3-ylamino)thiourea?
The IUPAC name of acetonitrile;(piperidin-3-ylamino)thiourea (CID 175347999) is acetonitrile;(piperidin-3-ylamino)thiourea.
What is the SMILES notation for acetonitrile;(piperidin-3-ylamino)thiourea?
The canonical SMILES for acetonitrile;(piperidin-3-ylamino)thiourea is CC#N.NC(=S)NNC1CCCNC1.
What is the InChIKey of acetonitrile;(piperidin-3-ylamino)thiourea?
The InChIKey is PAWOKKIQEIADHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S.C2H3N/c7-6(11)10-9-5-2-1-3-8-4-5;1-2-3/h5,8-9H,1-4H2,(H3,7,10,11);1H3.
What are the key properties of acetonitrile;(piperidin-3-ylamino)thiourea?
acetonitrile;(piperidin-3-ylamino)thiourea has a molecular weight of 215.33 g/mol, XLogP of -0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(piperidin-3-ylamino)thiourea is sourced from PubChem (CID 175347999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).