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

C13H15ClFN3OS — CID 143764374

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCc1c(F)cccc1Cl)=C(\N)C1CC1
InChIInChI=1S/C13H15ClFN3OS/c14-9-2-1-3-10(15)8(9)6-18-13(19)12(20-17)11(16)7-4-5-7/h1-3,7H,4-6,16-17H2,(H,18,19)/b12-11-
InChIKeyIHTNOGSAQWIPNK-QXMHVHEDSA-N
MW315.80 g/mol
LogP2.28
Rot. Bonds5

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

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide (PubChem CID 143764374) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide
PubChem CID143764374
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCc1c(F)cccc1Cl)=C(\N)C1CC1
InChIInChI=1S/C13H15ClFN3OS/c14-9-2-1-3-10(15)8(9)6-18-13(19)12(20-17)11(16)7-4-5-7/h1-3,7H,4-6,16-17H2,(H,18,19)/b12-11-
InChIKeyIHTNOGSAQWIPNK-QXMHVHEDSA-N
XLogP2.28
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.28
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-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide (CID 143764374) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide is NS/C(C(=O)NCc1c(F)cccc1Cl)=C(\N)C1CC1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The InChIKey is IHTNOGSAQWIPNK-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c14-9-2-1-3-10(15)8(9)6-18-13(19)12(20-17)11(16)7-4-5-7/h1-3,7H,4-6,16-17H2,(H,18,19)/b12-11-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide has a molecular weight of 315.80 g/mol, XLogP of 2.28, 5 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-chloro-6-fluorophenyl)methyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 143764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).