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

C13H14ClF2N3OS — CID 143764351

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCc1c(F)ccc(F)c1Cl)=C(\N)C1CC1
InChIInChI=1S/C13H14ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-19-13(20)12(21-18)11(17)6-1-2-6/h3-4,6H,1-2,5,17-18H2,(H,19,20)/b12-11-
InChIKeyVEAMYRUNDMIJPU-QXMHVHEDSA-N
MW333.79 g/mol
LogP2.42
Rot. Bonds5

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

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide (PubChem CID 143764351) has the molecular formula C13H14ClF2N3OS and a molecular weight of 333.79 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide
PubChem CID143764351
Molecular FormulaC13H14ClF2N3OS
Molecular Weight333.79 g/mol
Exact Mass333.05
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide
SMILESNS/C(C(=O)NCc1c(F)ccc(F)c1Cl)=C(\N)C1CC1
InChIInChI=1S/C13H14ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-19-13(20)12(21-18)11(17)6-1-2-6/h3-4,6H,1-2,5,17-18H2,(H,19,20)/b12-11-
InChIKeyVEAMYRUNDMIJPU-QXMHVHEDSA-N
XLogP2.42
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid
CID 69302961
(Z)-2-aminosulfanyl-N-[(2-chloro-6-cyanophenyl)methyl]-3-cyclopropyl-3-(methylamino)prop-2-enamide
CID 89203868
N-[(2-chloro-3,6-difluorophenyl)methyl]hydroxylamine
CID 117284233
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
1-[2-[(2,6-difluorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 16909292
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]-4-fluorobenzamide
CID 115738037
N-[(2,6-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 146597480
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
N-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 36556294

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide (CID 143764351) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide is NS/C(C(=O)NCc1c(F)ccc(F)c1Cl)=C(\N)C1CC1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
The InChIKey is VEAMYRUNDMIJPU-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H14ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-19-13(20)12(21-18)11(17)6-1-2-6/h3-4,6H,1-2,5,17-18H2,(H,19,20)/b12-11-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide has a molecular weight of 333.79 g/mol, XLogP of 2.42, 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-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 143764351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).