2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide

C16H21N3O3S — CID 4929555

IUPAC2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-5-10-22-12-9-7-6-8-11(12)13(20)18-19-15(23)17-14(21)16(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,20)(H2,17,19,21,23)
InChIKeyDNLBPQONAGAVFO-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.93
Rot. Bonds4

About 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide

2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide (PubChem CID 4929555) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
PubChem CID4929555
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-5-10-22-12-9-7-6-8-11(12)13(20)18-19-15(23)17-14(21)16(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,20)(H2,17,19,21,23)
InChIKeyDNLBPQONAGAVFO-UHFFFAOYSA-N
XLogP1.93
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide 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

2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
tert-butyl N-[(2-prop-2-enoxybenzoyl)amino]carbamate
CID 137320522
N'-(4-tert-butylbenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929142
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233415
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17074194
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
N'-(2-iodobenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929047
2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4946257
N'-hexanoyl-2-prop-2-enoxybenzohydrazide
CID 4953986
N'-heptanoyl-2-prop-2-enoxybenzohydrazide
CID 54789258

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide (CID 4929555) is 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is DNLBPQONAGAVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-10-22-12-9-7-6-8-11(12)13(20)18-19-15(23)17-14(21)16(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,20)(H2,17,19,21,23).
What are the key properties of 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide?
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 4929555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).