1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea

C19H27N3O3S — CID 170004338

IUPAC1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea
SMILESCCc1cc2c(c(NC(=O)N=S3(=O)CCCCC(=O)N3)c1CC)CCC2
InChIInChI=1S/C19H27N3O3S/c1-3-13-12-14-8-7-9-16(14)18(15(13)4-2)20-19(24)22-26(25)11-6-5-10-17(23)21-26/h12H,3-11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyYSJCLRZZZZPCGE-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.52
Rot. Bonds3

About 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea

1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea (PubChem CID 170004338) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea.

Molecular Properties

Compound Name1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea
PubChem CID170004338
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea
SMILESCCc1cc2c(c(NC(=O)N=S3(=O)CCCCC(=O)N3)c1CC)CCC2
InChIInChI=1S/C19H27N3O3S/c1-3-13-12-14-8-7-9-16(14)18(15(13)4-2)20-19(24)22-26(25)11-6-5-10-17(23)21-26/h12H,3-11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyYSJCLRZZZZPCGE-UHFFFAOYSA-N
XLogP3.52
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-1,1-dimethylurea
CID 171086952
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea
CID 154660331
1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146571174
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-[methyl(phenyl)sulfamoyl]urea
CID 145352517
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
1-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166212514
diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
CID 6947938
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium
CID 163789145
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
4-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 172602890

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea?
The IUPAC name of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea (CID 170004338) is 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea.
What is the SMILES notation for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea?
The canonical SMILES for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea is CCc1cc2c(c(NC(=O)N=S3(=O)CCCCC(=O)N3)c1CC)CCC2.
What is the InChIKey of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea?
The InChIKey is YSJCLRZZZZPCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-13-12-14-8-7-9-16(14)18(15(13)4-2)20-19(24)22-26(25)11-6-5-10-17(23)21-26/h12H,3-11H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea?
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea has a molecular weight of 377.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea is sourced from PubChem (CID 170004338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).