(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide

C15H17ClN4OS — CID 89203868

IUPAC(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide
SMILESCN/C(=C(\SN)C(=O)NCc1c(Cl)cccc1C#N)C1CC1
InChIInChI=1S/C15H17ClN4OS/c1-19-13(9-5-6-9)14(22-18)15(21)20-8-11-10(7-17)3-2-4-12(11)16/h2-4,9,19H,5-6,8,18H2,1H3,(H,20,21)/b14-13-
InChIKeyDZZFKLPPETWRJM-YPKPFQOOSA-N
MW336.85 g/mol
LogP2.28
Rot. Bonds6

About (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide

(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide (PubChem CID 89203868) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide
PubChem CID89203868
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide
SMILESCN/C(=C(\SN)C(=O)NCc1c(Cl)cccc1C#N)C1CC1
InChIInChI=1S/C15H17ClN4OS/c1-19-13(9-5-6-9)14(22-18)15(21)20-8-11-10(7-17)3-2-4-12(11)16/h2-4,9,19H,5-6,8,18H2,1H3,(H,20,21)/b14-13-
InChIKeyDZZFKLPPETWRJM-YPKPFQOOSA-N
XLogP2.28
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide?
The IUPAC name of (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide (CID 89203868) is (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide is CN/C(=C(\SN)C(=O)NCc1c(Cl)cccc1C#N)C1CC1.
What is the InChIKey of (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide?
The InChIKey is DZZFKLPPETWRJM-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-19-13(9-5-6-9)14(22-18)15(21)20-8-11-10(7-17)3-2-4-12(11)16/h2-4,9,19H,5-6,8,18H2,1H3,(H,20,21)/b14-13-.
What are the key properties of (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide?
(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide has a molecular weight of 336.85 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide is sourced from PubChem (CID 89203868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).