(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide

C14H17N3S — CID 87799103

IUPAC(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide
SMILESC/C(NCCCc1ccccc1)=C(\C#N)C(N)=S
InChIInChI=1S/C14H17N3S/c1-11(13(10-15)14(16)18)17-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,17H,5,8-9H2,1H3,(H2,16,18)/b13-11-
InChIKeyYIPOZCYRFNPVMN-QBFSEMIESA-N
MW259.38 g/mol
LogP2.29
Rot. Bonds6

About (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide

(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide (PubChem CID 87799103) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide
PubChem CID87799103
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide
SMILESC/C(NCCCc1ccccc1)=C(\C#N)C(N)=S
InChIInChI=1S/C14H17N3S/c1-11(13(10-15)14(16)18)17-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,17H,5,8-9H2,1H3,(H2,16,18)/b13-11-
InChIKeyYIPOZCYRFNPVMN-QBFSEMIESA-N
XLogP2.29
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

3-phenylpropylurea;hydrochloride
CID 174579396
2-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 175076305
methyl N-(3-phenylpropyl)carbamodithioate
CID 14581310
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
2-cyano-6-phenylhex-2-enethioamide
CID 173349545
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
CID 102051968
N-(2-phenylethyl)ethanethioamide
CID 58678856
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 100971597
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide (CID 87799103) is (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide is C/C(NCCCc1ccccc1)=C(\C#N)C(N)=S.
What is the InChIKey of (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide?
The InChIKey is YIPOZCYRFNPVMN-QBFSEMIESA-N. The full InChI is InChI=1S/C14H17N3S/c1-11(13(10-15)14(16)18)17-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,17H,5,8-9H2,1H3,(H2,16,18)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide?
(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide has a molecular weight of 259.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide is sourced from PubChem (CID 87799103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).