N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

C14H15N5S — CID 46902410

IUPACN-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESC=CCNC(=S)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C14H15N5S/c1-2-7-15-14(20)18-9-11-5-3-4-6-13(11)19-12(10-18)8-16-17-19/h2-6,8H,1,7,9-10H2,(H,15,20)
InChIKeyNHAPRASUTLZEMS-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.64
Rot. Bonds2

About N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (PubChem CID 46902410) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
PubChem CID46902410
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC NameN-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESC=CCNC(=S)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C14H15N5S/c1-2-7-15-14(20)18-9-11-5-3-4-6-13(11)19-12(10-18)8-16-17-19/h2-6,8H,1,7,9-10H2,(H,15,20)
InChIKeyNHAPRASUTLZEMS-UHFFFAOYSA-N
XLogP1.64
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (CID 46902410) is N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is C=CCNC(=S)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is NHAPRASUTLZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-7-15-14(20)18-9-11-5-3-4-6-13(11)19-12(10-18)8-16-17-19/h2-6,8H,1,7,9-10H2,(H,15,20).
What are the key properties of N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 285.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 46902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).