(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide

C14H16N2OS — CID 6211795

IUPAC(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCCCCOc1ccccc1/C=C(\C#N)C(N)=S
InChIInChI=1S/C14H16N2OS/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(10-15)14(16)18/h4-7,9H,2-3,8H2,1H3,(H2,16,18)/b12-9+
InChIKeyJWIXQRIBJGVXJB-FMIVXFBMSA-N
MW260.36 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide

(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide (PubChem CID 6211795) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
PubChem CID6211795
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCCCCOc1ccccc1/C=C(\C#N)C(N)=S
InChIInChI=1S/C14H16N2OS/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(10-15)14(16)18/h4-7,9H,2-3,8H2,1H3,(H2,16,18)/b12-9+
InChIKeyJWIXQRIBJGVXJB-FMIVXFBMSA-N
XLogP3.06
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 71997113
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide (CID 6211795) is (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide is CCCCOc1ccccc1/C=C(\C#N)C(N)=S.
What is the InChIKey of (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide?
The InChIKey is JWIXQRIBJGVXJB-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-3-8-17-13-7-5-4-6-11(13)9-12(10-15)14(16)18/h4-7,9H,2-3,8H2,1H3,(H2,16,18)/b12-9+.
What are the key properties of (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide?
(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide has a molecular weight of 260.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 6211795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).