N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide

C20H23N3OS — CID 57164222

IUPACN-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide
SMILESC=CCONC1=CCCCC1(C(=S)NC)c1cnc2ccccc2c1
InChIInChI=1S/C20H23N3OS/c1-3-12-24-23-18-10-6-7-11-20(18,19(25)21-2)16-13-15-8-4-5-9-17(15)22-14-16/h3-5,8-10,13-14,23H,1,6-7,11-12H2,2H3,(H,21,25)
InChIKeyXGQKWTJZCXHQLE-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.79
Rot. Bonds6

About N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide

N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide (PubChem CID 57164222) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide
PubChem CID57164222
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide
SMILESC=CCONC1=CCCCC1(C(=S)NC)c1cnc2ccccc2c1
InChIInChI=1S/C20H23N3OS/c1-3-12-24-23-18-10-6-7-11-20(18,19(25)21-2)16-13-15-8-4-5-9-17(15)22-14-16/h3-5,8-10,13-14,23H,1,6-7,11-12H2,2H3,(H,21,25)
InChIKeyXGQKWTJZCXHQLE-UHFFFAOYSA-N
XLogP3.79
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide?
The IUPAC name of N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide (CID 57164222) is N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide.
What is the SMILES notation for N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide?
The canonical SMILES for N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide is C=CCONC1=CCCCC1(C(=S)NC)c1cnc2ccccc2c1.
What is the InChIKey of N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide?
The InChIKey is XGQKWTJZCXHQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-12-24-23-18-10-6-7-11-20(18,19(25)21-2)16-13-15-8-4-5-9-17(15)22-14-16/h3-5,8-10,13-14,23H,1,6-7,11-12H2,2H3,(H,21,25).
What are the key properties of N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide?
N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide has a molecular weight of 353.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide is sourced from PubChem (CID 57164222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).