1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

C17H21N5S — CID 2331594

IUPAC1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESC=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C17H21N5S/c1-2-11-18-17(23)19-14-9-6-5-8-13(14)16-21-20-15-10-4-3-7-12-22(15)16/h2,5-6,8-9H,1,3-4,7,10-12H2,(H2,18,19,23)
InChIKeyYOECYKSJAHSERQ-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.14
Rot. Bonds4

About 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 2331594) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID2331594
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESC=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C17H21N5S/c1-2-11-18-17(23)19-14-9-6-5-8-13(14)16-21-20-15-10-4-3-7-12-22(15)16/h2,5-6,8-9H,1,3-4,7,10-12H2,(H2,18,19,23)
InChIKeyYOECYKSJAHSERQ-UHFFFAOYSA-N
XLogP3.14
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 2331594) is 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is C=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2.
What is the InChIKey of 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is YOECYKSJAHSERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-2-11-18-17(23)19-14-9-6-5-8-13(14)16-21-20-15-10-4-3-7-12-22(15)16/h2,5-6,8-9H,1,3-4,7,10-12H2,(H2,18,19,23).
What are the key properties of 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea has a molecular weight of 327.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is sourced from PubChem (CID 2331594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).