N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide

C18H19N5O2S — CID 88779356

IUPACN-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1cccc(C(=O)Nc2ccc(NNC=O)cc2)c1
InChIInChI=1S/C18H19N5O2S/c1-2-10-19-18(26)22-16-5-3-4-13(11-16)17(25)21-14-6-8-15(9-7-14)23-20-12-24/h2-9,11-12,23H,1,10H2,(H,20,24)(H,21,25)(H2,19,22,26)
InChIKeyDWEKKVKQCLMWKB-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.48
Rot. Bonds8

About N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide

N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 88779356) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID88779356
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1cccc(C(=O)Nc2ccc(NNC=O)cc2)c1
InChIInChI=1S/C18H19N5O2S/c1-2-10-19-18(26)22-16-5-3-4-13(11-16)17(25)21-14-6-8-15(9-7-14)23-20-12-24/h2-9,11-12,23H,1,10H2,(H,20,24)(H,21,25)(H2,19,22,26)
InChIKeyDWEKKVKQCLMWKB-UHFFFAOYSA-N
XLogP2.48
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
N-[4-(2-formylhydrazinyl)phenyl]-3-methylbenzamide
CID 20661930
3-N-(3-chlorophenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050974
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
CID 28637708
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411
3-N-(4-acetylphenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109051001
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
3-(2,2-dimethylpropanoylamino)-N-prop-2-enylbenzamide
CID 134057626
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide (CID 88779356) is N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1cccc(C(=O)Nc2ccc(NNC=O)cc2)c1.
What is the InChIKey of N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is DWEKKVKQCLMWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-10-19-18(26)22-16-5-3-4-13(11-16)17(25)21-14-6-8-15(9-7-14)23-20-12-24/h2-9,11-12,23H,1,10H2,(H,20,24)(H,21,25)(H2,19,22,26).
What are the key properties of N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide?
N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide has a molecular weight of 369.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 88779356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).