N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide

C16H15ClN2OS2 — CID 139842927

IUPACN-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
SMILESC=CC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSC)s1
InChIInChI=1S/C16H15ClN2OS2/c1-3-15(20)18-19-16(11-4-6-12(17)7-5-11)14-9-8-13(22-14)10-21-2/h3-9H,1,10H2,2H3,(H,18,20)
InChIKeyIBXZXIXBQPYRPN-UHFFFAOYSA-N
MW350.90 g/mol
LogP4.32
Rot. Bonds6

About N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide

N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide (PubChem CID 139842927) has the molecular formula C16H15ClN2OS2 and a molecular weight of 350.90 g/mol. Its IUPAC name is N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide.

Molecular Properties

Compound NameN-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
PubChem CID139842927
Molecular FormulaC16H15ClN2OS2
Molecular Weight350.90 g/mol
Exact Mass350.03
IUPAC NameN-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
SMILESC=CC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSC)s1
InChIInChI=1S/C16H15ClN2OS2/c1-3-15(20)18-19-16(11-4-6-12(17)7-5-11)14-9-8-13(22-14)10-21-2/h3-9H,1,10H2,2H3,(H,18,20)
InChIKeyIBXZXIXBQPYRPN-UHFFFAOYSA-N
XLogP4.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842855
ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842844
1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
CID 139842839
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927
4-chloro-N'-prop-2-enoylbenzohydrazide
CID 101094215
4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410939
N-[(E)-1-(4-chlorophenyl)prop-2-enylideneamino]methanamine
CID 143835017
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
CID 11820948
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371

Frequently Asked Questions

What is the IUPAC name of N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide?
The IUPAC name of N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide (CID 139842927) is N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide.
What is the SMILES notation for N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide?
The canonical SMILES for N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide is C=CC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSC)s1.
What is the InChIKey of N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide?
The InChIKey is IBXZXIXBQPYRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS2/c1-3-15(20)18-19-16(11-4-6-12(17)7-5-11)14-9-8-13(22-14)10-21-2/h3-9H,1,10H2,2H3,(H,18,20).
What are the key properties of N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide?
N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide has a molecular weight of 350.90 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide is sourced from PubChem (CID 139842927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).