3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide

C18H29N5OS — CID 3004270

IUPAC3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide
SMILESCCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(N)=S
InChIInChI=1S/C18H29N5OS/c1-6-23(7-2)11-15(14(5)21-22-18(19)25)17(24)20-16-12(3)9-8-10-13(16)4/h8-10,15H,6-7,11H2,1-5H3,(H,20,24)(H3,19,22,25)
InChIKeyXHWUYFYYKFGRCQ-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.41
Rot. Bonds8

About 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide

3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide (PubChem CID 3004270) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide
PubChem CID3004270
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide
SMILESCCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(N)=S
InChIInChI=1S/C18H29N5OS/c1-6-23(7-2)11-15(14(5)21-22-18(19)25)17(24)20-16-12(3)9-8-10-13(16)4/h8-10,15H,6-7,11H2,1-5H3,(H,20,24)(H3,19,22,25)
InChIKeyXHWUYFYYKFGRCQ-UHFFFAOYSA-N
XLogP2.41
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.41
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

[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 6517012
CID 89442401
CID 89442401
4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119337
3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide
CID 3004277
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate
CID 24847042
2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide
CID 5479930
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
2-amino-N-(2,6-dimethylphenyl)butanamide;hydrochloride
CID 12546861
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
2-(diethylamino)-N-(2,6-dimethylphenyl)pentanamide
CID 3048765
(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide
CID 5464933

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide (CID 3004270) is 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide is CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(N)=S.
What is the InChIKey of 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is XHWUYFYYKFGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-6-23(7-2)11-15(14(5)21-22-18(19)25)17(24)20-16-12(3)9-8-10-13(16)4/h8-10,15H,6-7,11H2,1-5H3,(H,20,24)(H3,19,22,25).
What are the key properties of 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide?
3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 363.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 3004270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).