[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate

C18H20N4O2S — CID 173314699

IUPAC[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate
SMILESNC(=S)NN=CCCC(OC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N4O2S/c19-17(25)22-20-13-7-12-16(14-8-3-1-4-9-14)24-18(23)21-15-10-5-2-6-11-15/h1-6,8-11,13,16H,7,12H2,(H,21,23)(H3,19,22,25)
InChIKeyORAXRLMIQNZPDY-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.58
Rot. Bonds7

About [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate

[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate (PubChem CID 173314699) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate.

Molecular Properties

Compound Name[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate
PubChem CID173314699
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate
SMILESNC(=S)NN=CCCC(OC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N4O2S/c19-17(25)22-20-13-7-12-16(14-8-3-1-4-9-14)24-18(23)21-15-10-5-2-6-11-15/h1-6,8-11,13,16H,7,12H2,(H,21,23)(H3,19,22,25)
InChIKeyORAXRLMIQNZPDY-UHFFFAOYSA-N
XLogP3.58
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(1R)-4-hydroxy-1-(4-hydroxyphenyl)butyl] N-phenylcarbamate
CID 23836660
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
1-phenyl-3-[(Z)-3-phenylpropylideneamino]thiourea
CID 6231259
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23892676
[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
N'-(3-phenylpropylideneamino)oxamide
CID 4674915
phenylurea;thiourea
CID 160770333

Frequently Asked Questions

What is the IUPAC name of [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate?
The IUPAC name of [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate (CID 173314699) is [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate.
What is the SMILES notation for [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate?
The canonical SMILES for [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate is NC(=S)NN=CCCC(OC(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate?
The InChIKey is ORAXRLMIQNZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-17(25)22-20-13-7-12-16(14-8-3-1-4-9-14)24-18(23)21-15-10-5-2-6-11-15/h1-6,8-11,13,16H,7,12H2,(H,21,23)(H3,19,22,25).
What are the key properties of [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate?
[4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate has a molecular weight of 356.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamothioylhydrazinylidene)-1-phenylbutyl] N-phenylcarbamate is sourced from PubChem (CID 173314699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).