1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea

C22H29N3O2S — CID 3228491

IUPAC1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea
SMILESC=CC=C(C(C)=C(C)C)N(C(=O)Nc1ccccc1OCC)C1=NCCCS1
InChIInChI=1S/C22H29N3O2S/c1-6-11-19(17(5)16(3)4)25(22-23-14-10-15-28-22)21(26)24-18-12-8-9-13-20(18)27-7-2/h6,8-9,11-13H,1,7,10,14-15H2,2-5H3,(H,24,26)
InChIKeyYFVFAHABRIMZKP-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.84
Rot. Bonds6

About 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea

1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea (PubChem CID 3228491) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea
PubChem CID3228491
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea
SMILESC=CC=C(C(C)=C(C)C)N(C(=O)Nc1ccccc1OCC)C1=NCCCS1
InChIInChI=1S/C22H29N3O2S/c1-6-11-19(17(5)16(3)4)25(22-23-14-10-15-28-22)21(26)24-18-12-8-9-13-20(18)27-7-2/h6,8-9,11-13H,1,7,10,14-15H2,2-5H3,(H,24,26)
InChIKeyYFVFAHABRIMZKP-UHFFFAOYSA-N
XLogP5.84
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea 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-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 1431161
3-(2-ethoxyphenyl)-1-ethyl-1-phenylurea
CID 108991523
1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea
CID 40635447
1-amino-N-(2-ethoxyphenyl)cyclopropane-1-carboxamide
CID 65463762
N-cyclohexyl-N'-(2-ethoxyphenyl)oxamide
CID 7585382
3-[acetyl(prop-2-enyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113115644
2-[acetyl(cyclopropyl)amino]-N-(2-ethoxyphenyl)acetamide
CID 113158429
CID 174193763
CID 174193763
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064
1-(1-acetylpiperidin-4-yl)-3-(2-ethoxyphenyl)-1-propan-2-ylurea
CID 22510706
2-[(2-ethoxyphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 68838404
N-[4-(dimethylamino)phenyl]-N'-(2-ethoxyphenyl)oxamide
CID 45001237

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea (CID 3228491) is 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea is C=CC=C(C(C)=C(C)C)N(C(=O)Nc1ccccc1OCC)C1=NCCCS1.
What is the InChIKey of 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea?
The InChIKey is YFVFAHABRIMZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-6-11-19(17(5)16(3)4)25(22-23-14-10-15-28-22)21(26)24-18-12-8-9-13-20(18)27-7-2/h6,8-9,11-13H,1,7,10,14-15H2,2-5H3,(H,24,26).
What are the key properties of 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea?
1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea has a molecular weight of 399.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1-(5,6-dimethylhepta-1,3,5-trien-4-yl)-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 3228491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).