1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea

C19H24N2O2S — CID 19650553

IUPAC1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NC3CCCCCCC3)ccc12
InChIInChI=1S/C19H24N2O2S/c1-13-11-18(22)23-17-12-15(9-10-16(13)17)21-19(24)20-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,20,21,24)
InChIKeyZVIIGAGILSMBTQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.50
Rot. Bonds2

About 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 19650553) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID19650553
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NC3CCCCCCC3)ccc12
InChIInChI=1S/C19H24N2O2S/c1-13-11-18(22)23-17-12-15(9-10-16(13)17)21-19(24)20-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,20,21,24)
InChIKeyZVIIGAGILSMBTQ-UHFFFAOYSA-N
XLogP4.50
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
N-(4-methyl-2-oxochromen-7-yl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47076615
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
N-(4-methyl-2-oxochromen-7-yl)-5-oxopyrrolidine-2-carboxamide
CID 5102257
N-(4-methyl-2-oxochromen-7-yl)-2-(piperidin-4-ylamino)acetamide
CID 134131876

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 19650553) is 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NC3CCCCCCC3)ccc12.
What is the InChIKey of 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is ZVIIGAGILSMBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-13-11-18(22)23-17-12-15(9-10-16(13)17)21-19(24)20-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,20,21,24).
What are the key properties of 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 19650553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).