[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid

C13H18N4O2S — CID 56997097

IUPAC[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC(=NNC(N)=S)c1ccccc1)C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-9(2)17(13(18)19)8-11(15-16-12(14)20)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)(H3,14,16,20)
InChIKeyAJOJGEZYVZLTGR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.61
Rot. Bonds5

About [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid

[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid (PubChem CID 56997097) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
PubChem CID56997097
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC(=NNC(N)=S)c1ccccc1)C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-9(2)17(13(18)19)8-11(15-16-12(14)20)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)(H3,14,16,20)
InChIKeyAJOJGEZYVZLTGR-UHFFFAOYSA-N
XLogP1.61
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.61
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-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
CID 54332763
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
N-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-phenylacetamide
CID 18795136
(1-phenylethylideneamino)thiourea
CID 912962
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091

Frequently Asked Questions

What is the IUPAC name of [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid?
The IUPAC name of [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid (CID 56997097) is [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid is CC(C)N(CC(=NNC(N)=S)c1ccccc1)C(=O)O.
What is the InChIKey of [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid?
The InChIKey is AJOJGEZYVZLTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)17(13(18)19)8-11(15-16-12(14)20)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)(H3,14,16,20).
What are the key properties of [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid?
[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid has a molecular weight of 294.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 56997097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).