tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate

C16H18N4O3S — CID 66551098

IUPACtert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc2c1[nH]c1[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(22)20(4)9-7-5-6-8-10-12(17-11(8)9)18-14(24)19-13(10)21/h5-7H,1-4H3,(H3,17,18,19,21,24)
InChIKeyPNIJJNMQTWRITF-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate

tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate (PubChem CID 66551098) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate
PubChem CID66551098
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nametert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc2c1[nH]c1[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(22)20(4)9-7-5-6-8-10-12(17-11(8)9)18-14(24)19-13(10)21/h5-7H,1-4H3,(H3,17,18,19,21,24)
InChIKeyPNIJJNMQTWRITF-UHFFFAOYSA-N
XLogP3.44
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate (CID 66551098) is tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate is CN(C(=O)OC(C)(C)C)c1cccc2c1[nH]c1[nH]c(=S)[nH]c(=O)c12.
What is the InChIKey of tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate?
The InChIKey is PNIJJNMQTWRITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,3)23-15(22)20(4)9-7-5-6-8-10-12(17-11(8)9)18-14(24)19-13(10)21/h5-7H,1-4H3,(H3,17,18,19,21,24).
What are the key properties of tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate?
tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate has a molecular weight of 346.41 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate is sourced from PubChem (CID 66551098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).