N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide

C16H20N4O2S2 — CID 23882386

IUPACN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide
SMILESN#Cc1c(NC(=S)NC(=O)N2CCOCC2)sc2c1CCCCC2
InChIInChI=1S/C16H20N4O2S2/c17-10-12-11-4-2-1-3-5-13(11)24-14(12)18-15(23)19-16(21)20-6-8-22-9-7-20/h1-9H2,(H2,18,19,21,23)
InChIKeyWLMMWWKCGMPFAS-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.63
Rot. Bonds1

About N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide

N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide (PubChem CID 23882386) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide
PubChem CID23882386
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC NameN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide
SMILESN#Cc1c(NC(=S)NC(=O)N2CCOCC2)sc2c1CCCCC2
InChIInChI=1S/C16H20N4O2S2/c17-10-12-11-4-2-1-3-5-13(11)24-14(12)18-15(23)19-16(21)20-6-8-22-9-7-20/h1-9H2,(H2,18,19,21,23)
InChIKeyWLMMWWKCGMPFAS-UHFFFAOYSA-N
XLogP2.63
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)morpholine-4-carboxamide
CID 78968803
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
CID 3459845
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide?
The IUPAC name of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide (CID 23882386) is N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide is N#Cc1c(NC(=S)NC(=O)N2CCOCC2)sc2c1CCCCC2.
What is the InChIKey of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide?
The InChIKey is WLMMWWKCGMPFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c17-10-12-11-4-2-1-3-5-13(11)24-14(12)18-15(23)19-16(21)20-6-8-22-9-7-20/h1-9H2,(H2,18,19,21,23).
What are the key properties of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide?
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide has a molecular weight of 364.50 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide is sourced from PubChem (CID 23882386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).