N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide

C13H18N4OS — CID 54332763

IUPACN-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-9(2)12(18)15-8-11(16-17-13(14)19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18)(H3,14,17,19)
InChIKeySZMMIXLCCSWYCD-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.00
Rot. Bonds5

About N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide

N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide (PubChem CID 54332763) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
PubChem CID54332763
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-9(2)12(18)15-8-11(16-17-13(14)19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18)(H3,14,17,19)
InChIKeySZMMIXLCCSWYCD-UHFFFAOYSA-N
XLogP1.00
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-phenylacetamide
CID 18795136
[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
CID 56997097
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
CID 173311455
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
[(E)-(2-phenyl-1-pyridin-4-ylethylidene)amino]thiourea
CID 5359914
[(Z)-1-(2-ethylphenyl)propylideneamino]thiourea
CID 121010367
(1-phenylethylideneamino)thiourea
CID 912962
N-(2-amino-2-sulfanylideneethyl)-2-methylpropanamide
CID 61127271
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[(Z)-[1-phenyl-2-(2-phenylacetyl)arsanylbutylidene]amino]thiourea
CID 173316009

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide?
The IUPAC name of N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide (CID 54332763) is N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide is CC(C)C(=O)NCC(=NNC(N)=S)c1ccccc1.
What is the InChIKey of N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide?
The InChIKey is SZMMIXLCCSWYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9(2)12(18)15-8-11(16-17-13(14)19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18)(H3,14,17,19).
What are the key properties of N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide?
N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide has a molecular weight of 278.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide is sourced from PubChem (CID 54332763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).