(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide

C14H17ClFN3OS — CID 143764413

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCCc1c(F)cccc1Cl)=C(\N)C1CC1
InChIInChI=1S/C14H17ClFN3OS/c15-10-2-1-3-11(16)9(10)6-7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-7,17-18H2,(H,19,20)/b13-12-
InChIKeySRYWIEHQURPFLK-SEYXRHQNSA-N
MW329.83 g/mol
LogP2.33
Rot. Bonds6

About (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide

(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide (PubChem CID 143764413) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide
PubChem CID143764413
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCCc1c(F)cccc1Cl)=C(\N)C1CC1
InChIInChI=1S/C14H17ClFN3OS/c15-10-2-1-3-11(16)9(10)6-7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-7,17-18H2,(H,19,20)/b13-12-
InChIKeySRYWIEHQURPFLK-SEYXRHQNSA-N
XLogP2.33
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide (CID 143764413) is (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide is NS/C(C(=O)NCCc1c(F)cccc1Cl)=C(\N)C1CC1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide?
The InChIKey is SRYWIEHQURPFLK-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c15-10-2-1-3-11(16)9(10)6-7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-7,17-18H2,(H,19,20)/b13-12-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide has a molecular weight of 329.83 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 143764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).