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

C14H18ClN3OS — CID 143764387

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESCc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1
InChIInChI=1S/C14H18ClN3OS/c1-8-3-2-4-11(15)10(8)7-18-14(19)13(20-17)12(16)9-5-6-9/h2-4,9H,5-7,16-17H2,1H3,(H,18,19)/b13-12-
InChIKeyCUOVJBJKPIXSNY-SEYXRHQNSA-N
MW311.84 g/mol
LogP2.45
Rot. Bonds5

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

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide (PubChem CID 143764387) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide
PubChem CID143764387
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESCc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1
InChIInChI=1S/C14H18ClN3OS/c1-8-3-2-4-11(15)10(8)7-18-14(19)13(20-17)12(16)9-5-6-9/h2-4,9H,5-7,16-17H2,1H3,(H,18,19)/b13-12-
InChIKeyCUOVJBJKPIXSNY-SEYXRHQNSA-N
XLogP2.45
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.45
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-methylphenyl)methyl]-3-cyclopropylprop-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide (CID 143764387) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide is Cc1cccc(Cl)c1CNC(=O)/C(SN)=C(/N)C1CC1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide?
The InChIKey is CUOVJBJKPIXSNY-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-8-3-2-4-11(15)10(8)7-18-14(19)13(20-17)12(16)9-5-6-9/h2-4,9H,5-7,16-17H2,1H3,(H,18,19)/b13-12-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-methylphenyl)methyl]-3-cyclopropylprop-2-enamide has a molecular weight of 311.84 g/mol, XLogP of 2.45, 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-methylphenyl)methyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 143764387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).