N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide

C12H17N5O2S — CID 22900831

IUPACN-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide
SMILESCNC(=S)NCCC(=O)Nc1ccc(NNC=O)cc1
InChIInChI=1S/C12H17N5O2S/c1-13-12(20)14-7-6-11(19)16-9-2-4-10(5-3-9)17-15-8-18/h2-5,8,17H,6-7H2,1H3,(H,15,18)(H,16,19)(H2,13,14,20)
InChIKeyAQVBLAQXWRDNIO-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.18
Rot. Bonds7

About N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide

N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide (PubChem CID 22900831) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide
PubChem CID22900831
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide
SMILESCNC(=S)NCCC(=O)Nc1ccc(NNC=O)cc1
InChIInChI=1S/C12H17N5O2S/c1-13-12(20)14-7-6-11(19)16-9-2-4-10(5-3-9)17-15-8-18/h2-5,8,17H,6-7H2,1H3,(H,15,18)(H,16,19)(H2,13,14,20)
InChIKeyAQVBLAQXWRDNIO-UHFFFAOYSA-N
XLogP0.18
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[4-(dimethylaminocarbamothioylamino)anilino]formamide
CID 20566456
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
CID 21427843
N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide
CID 59946818
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857
N-[4-(methylamino)phenyl]pentanamide
CID 71040406
4-amino-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 43710929
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea
CID 152746094
N-[4-(didodecylcarbamothioylamino)anilino]formamide
CID 88765061
3-acetamido-N-phenylpropanamide
CID 7946185
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
CID 88779356

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide?
The IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide (CID 22900831) is N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide.
What is the SMILES notation for N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide?
The canonical SMILES for N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide is CNC(=S)NCCC(=O)Nc1ccc(NNC=O)cc1.
What is the InChIKey of N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide?
The InChIKey is AQVBLAQXWRDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-13-12(20)14-7-6-11(19)16-9-2-4-10(5-3-9)17-15-8-18/h2-5,8,17H,6-7H2,1H3,(H,15,18)(H,16,19)(H2,13,14,20).
What are the key properties of N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide?
N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide has a molecular weight of 295.37 g/mol, XLogP of 0.18, 7 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-(methylcarbamothioylamino)propanamide is sourced from PubChem (CID 22900831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).