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

C13H21N5S — CID 42945459

IUPAC1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
SMILESC=CCNC(=S)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H21N5S/c1-3-8-14-13(19)15-10(2)12-17-16-11-7-5-4-6-9-18(11)12/h3,10H,1,4-9H2,2H3,(H2,14,15,19)
InChIKeyXIKYSHJZHVVDEB-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.72
Rot. Bonds4

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

1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea (PubChem CID 42945459) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
PubChem CID42945459
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
SMILESC=CCNC(=S)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H21N5S/c1-3-8-14-13(19)15-10(2)12-17-16-11-7-5-4-6-9-18(11)12/h3,10H,1,4-9H2,2H3,(H2,14,15,19)
InChIKeyXIKYSHJZHVVDEB-UHFFFAOYSA-N
XLogP1.72
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.72
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-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea (CID 42945459) is 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea is C=CCNC(=S)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea?
The InChIKey is XIKYSHJZHVVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-3-8-14-13(19)15-10(2)12-17-16-11-7-5-4-6-9-18(11)12/h3,10H,1,4-9H2,2H3,(H2,14,15,19).
What are the key properties of 1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea?
1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea has a molecular weight of 279.41 g/mol, XLogP of 1.72, 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-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea is sourced from PubChem (CID 42945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).