[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate

C13H18N4O2S — CID 173311455

IUPAC[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
SMILESCC(COC(N)=O)CC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N4O2S/c1-9(8-19-13(15)18)7-11(16-17-12(14)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,18)(H3,14,17,20)
InChIKeyPQLZXFPPSYCRHN-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.35
Rot. Bonds6

About [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate

[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate (PubChem CID 173311455) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate.

Molecular Properties

Compound Name[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
PubChem CID173311455
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
SMILESCC(COC(N)=O)CC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N4O2S/c1-9(8-19-13(15)18)7-11(16-17-12(14)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,18)(H3,14,17,20)
InChIKeyPQLZXFPPSYCRHN-UHFFFAOYSA-N
XLogP1.35
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.35
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'}

Analyze [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
CID 54332763
[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
CID 56997097
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
N-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-phenylacetamide
CID 18795136
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311
(1-phenylethylideneamino)thiourea
CID 912962
[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
CID 174204052
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[(2R)-2-phenylpropyl] carbamate
CID 175384997
N-[(3-methyl-1-phenylbutylidene)amino]-2,2-diphenylcyclopropane-1-carboxamide
CID 4530150

Frequently Asked Questions

What is the IUPAC name of [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate?
The IUPAC name of [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate (CID 173311455) is [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate.
What is the SMILES notation for [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate?
The canonical SMILES for [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate is CC(COC(N)=O)CC(=NNC(N)=S)c1ccccc1.
What is the InChIKey of [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate?
The InChIKey is PQLZXFPPSYCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(8-19-13(15)18)7-11(16-17-12(14)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,18)(H3,14,17,20).
What are the key properties of [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate?
[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate has a molecular weight of 294.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate is sourced from PubChem (CID 173311455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).