(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

C23H25N3O2S — CID 26159883

IUPAC(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H25N3O2S/c27-21(14-13-18-9-4-3-5-10-18)25-23(29)24-20-12-8-11-19(17-20)22(28)26-15-6-1-2-7-16-26/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,27,29)/b14-13+
InChIKeyPEIDGDRAHMOXDH-BUHFOSPRSA-N
MW407.54 g/mol
LogP4.23
Rot. Bonds4

About (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 26159883) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID26159883
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H25N3O2S/c27-21(14-13-18-9-4-3-5-10-18)25-23(29)24-20-12-8-11-19(17-20)22(28)26-15-6-1-2-7-16-26/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,27,29)/b14-13+
InChIKeyPEIDGDRAHMOXDH-BUHFOSPRSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
(E)-3-(4-propoxyphenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 98823643
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
N-[3-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55648219

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 26159883) is (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is PEIDGDRAHMOXDH-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-21(14-13-18-9-4-3-5-10-18)25-23(29)24-20-12-8-11-19(17-20)22(28)26-15-6-1-2-7-16-26/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,27,29)/b14-13+.
What are the key properties of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 407.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 26159883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).