N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

C19H16N4OS2 — CID 7886561

IUPACN-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESN#CCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)c1ccccc1
InChIInChI=1S/C19H16N4OS2/c20-9-10-23(13-5-2-1-3-6-13)16(24)11-25-18-17-14-7-4-8-15(14)26-19(17)22-12-21-18/h1-3,5-6,12H,4,7-8,10-11H2
InChIKeyBFSUBUNICVRCTL-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.83
Rot. Bonds5

About N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 7886561) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
PubChem CID7886561
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC NameN-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESN#CCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)c1ccccc1
InChIInChI=1S/C19H16N4OS2/c20-9-10-23(13-5-2-1-3-6-13)16(24)11-25-18-17-14-7-4-8-15(14)26-19(17)22-12-21-18/h1-3,5-6,12H,4,7-8,10-11H2
InChIKeyBFSUBUNICVRCTL-UHFFFAOYSA-N
XLogP3.83
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-(cyanomethyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 112773799
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037
N-methyl-N-[(2-methylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4821746
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 1176281
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577622
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The IUPAC name of N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (CID 7886561) is N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is N#CCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The InChIKey is BFSUBUNICVRCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c20-9-10-23(13-5-2-1-3-6-13)16(24)11-25-18-17-14-7-4-8-15(14)26-19(17)22-12-21-18/h1-3,5-6,12H,4,7-8,10-11H2.
What are the key properties of N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 7886561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).