(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide

C17H13ClN2OS — CID 6294053

IUPAC(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)C(N)=S
InChIInChI=1S/C17H13ClN2OS/c18-16-7-2-1-5-13(16)11-21-15-6-3-4-12(9-15)8-14(10-19)17(20)22/h1-9H,11H2,(H2,20,22)/b14-8+
InChIKeyYTZHRJASYPAIBH-RIYZIHGNSA-N
MW328.82 g/mol
LogP4.11
Rot. Bonds5

About (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide

(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide (PubChem CID 6294053) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
PubChem CID6294053
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)C(N)=S
InChIInChI=1S/C17H13ClN2OS/c18-16-7-2-1-5-13(16)11-21-15-6-3-4-12(9-15)8-14(10-19)17(20)22/h1-9H,11H2,(H2,20,22)/b14-8+
InChIKeyYTZHRJASYPAIBH-RIYZIHGNSA-N
XLogP4.11
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20987989
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 3400494
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
2-cyano-3-(3-phenylphenyl)prop-2-enethioamide
CID 176980528
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340663
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide (CID 6294053) is (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide is N#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)C(N)=S.
What is the InChIKey of (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide?
The InChIKey is YTZHRJASYPAIBH-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-16-7-2-1-5-13(16)11-21-15-6-3-4-12(9-15)8-14(10-19)17(20)22/h1-9H,11H2,(H2,20,22)/b14-8+.
What are the key properties of (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide?
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide has a molecular weight of 328.82 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 6294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).