(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide

C18H15N3S — CID 101167613

IUPAC(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
SMILESCCn1c2ccccc2c2cc(/C=C(\C#N)C(N)=S)ccc21
InChIInChI=1S/C18H15N3S/c1-2-21-16-6-4-3-5-14(16)15-10-12(7-8-17(15)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)/b13-9+
InChIKeyFZRIEBKAYQIEOT-UKTHLTGXSA-N
MW305.41 g/mol
LogP4.01
Rot. Bonds3

About (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide

(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide (PubChem CID 101167613) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
PubChem CID101167613
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
SMILESCCn1c2ccccc2c2cc(/C=C(\C#N)C(N)=S)ccc21
InChIInChI=1S/C18H15N3S/c1-2-21-16-6-4-3-5-14(16)15-10-12(7-8-17(15)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)/b13-9+
InChIKeyFZRIEBKAYQIEOT-UKTHLTGXSA-N
XLogP4.01
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.01
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

2-[(9-ethylcarbazol-2-yl)methylidene]propanedinitrile
CID 88823200
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
2-[(9-ethylcarbazol-3-yl)methylidene]butan-1-amine
CID 79322615
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)-N-(4-triethoxysilylphenyl)prop-2-enamide
CID 90444285
2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
3-(9-ethylcarbazol-3-yl)-2-fluoroprop-2-enoic acid
CID 79736980
1-(9-ethylcarbazol-3-yl)-N-hydroxyprop-1-en-2-amine oxide
CID 163181667
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide (CID 101167613) is (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide is CCn1c2ccccc2c2cc(/C=C(\C#N)C(N)=S)ccc21.
What is the InChIKey of (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide?
The InChIKey is FZRIEBKAYQIEOT-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15N3S/c1-2-21-16-6-4-3-5-14(16)15-10-12(7-8-17(15)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)/b13-9+.
What are the key properties of (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide?
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide has a molecular weight of 305.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide is sourced from PubChem (CID 101167613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).