6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide

C21H17Cl2N5OS3 — CID 89211897

IUPAC6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide
SMILESNC(=O)C1Sc2nc3c(c(-c4cccs4)c2C1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H17Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6,17-18H,7-8,24H2,(H2,25,29)(H,26,30)
InChIKeyMAZCUSLRJWLUPC-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.79
Rot. Bonds3

About 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide

6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide (PubChem CID 89211897) has the molecular formula C21H17Cl2N5OS3 and a molecular weight of 522.51 g/mol. Its IUPAC name is 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide.

Molecular Properties

Compound Name6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide
PubChem CID89211897
Molecular FormulaC21H17Cl2N5OS3
Molecular Weight522.51 g/mol
Exact Mass521.00
IUPAC Name6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide
SMILESNC(=O)C1Sc2nc3c(c(-c4cccs4)c2C1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H17Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6,17-18H,7-8,24H2,(H2,25,29)(H,26,30)
InChIKeyMAZCUSLRJWLUPC-UHFFFAOYSA-N
XLogP4.79
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 59854909
3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4182690
N-(3,5-dichlorophenyl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90502682
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
CID 17322220
1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 90546969
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
(3,5-dichlorophenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058643
N-(3,5-dichlorophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19590478
6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 87624255
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide?
The IUPAC name of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide (CID 89211897) is 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide.
What is the SMILES notation for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide?
The canonical SMILES for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide is NC(=O)C1Sc2nc3c(c(-c4cccs4)c2C1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3.
What is the InChIKey of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide?
The InChIKey is MAZCUSLRJWLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6,17-18H,7-8,24H2,(H2,25,29)(H,26,30).
What are the key properties of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide?
6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide has a molecular weight of 522.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide is sourced from PubChem (CID 89211897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).