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

C14H15ClN4OS — CID 143764366

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESN#Cc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1
InChIInChI=1S/C14H15ClN4OS/c15-11-3-1-2-9(6-16)10(11)7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-5,7,17-18H2,(H,19,20)/b13-12-
InChIKeyPLKFDXMUMSNWRK-SEYXRHQNSA-N
MW322.82 g/mol
LogP2.02
Rot. Bonds5

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

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide (PubChem CID 143764366) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide
PubChem CID143764366
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESN#Cc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1
InChIInChI=1S/C14H15ClN4OS/c15-11-3-1-2-9(6-16)10(11)7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-5,7,17-18H2,(H,19,20)/b13-12-
InChIKeyPLKFDXMUMSNWRK-SEYXRHQNSA-N
XLogP2.02
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.02
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)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide (CID 143764366) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide is N#Cc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide?
The InChIKey is PLKFDXMUMSNWRK-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c15-11-3-1-2-9(6-16)10(11)7-19-14(20)13(21-18)12(17)8-4-5-8/h1-3,8H,4-5,7,17-18H2,(H,19,20)/b13-12-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide has a molecular weight of 322.82 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 143764366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).