5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

C29H36ClN7OS — CID 10312031

IUPAC5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESCN(C)CCN(C)CCNC(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C29H36ClN7OS/c1-36(2)16-17-37(3)15-14-31-28(38)22-18-25(30)27(32-19-22)34-35-29(39)33-26-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)26/h4-11,18-19,26H,12-17H2,1-3H3,(H,31,38)(H,32,34)(H2,33,35,39)
InChIKeyYDPTYYIJRJMENX-UHFFFAOYSA-N
MW566.18 g/mol
LogP3.64
Rot. Bonds10

About 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10312031) has the molecular formula C29H36ClN7OS and a molecular weight of 566.18 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
PubChem CID10312031
Molecular FormulaC29H36ClN7OS
Molecular Weight566.18 g/mol
Exact Mass565.24
IUPAC Name5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESCN(C)CCN(C)CCNC(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C29H36ClN7OS/c1-36(2)16-17-37(3)15-14-31-28(38)22-18-25(30)27(32-19-22)34-35-29(39)33-26-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)26/h4-11,18-19,26H,12-17H2,1-3H3,(H,31,38)(H,32,34)(H2,33,35,39)
InChIKeyYDPTYYIJRJMENX-UHFFFAOYSA-N
XLogP3.64
TPSA84.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.18
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (CID 10312031) is 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is CN(C)CCN(C)CCNC(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The InChIKey is YDPTYYIJRJMENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7OS/c1-36(2)16-17-37(3)15-14-31-28(38)22-18-25(30)27(32-19-22)34-35-29(39)33-26-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)26/h4-11,18-19,26H,12-17H2,1-3H3,(H,31,38)(H,32,34)(H2,33,35,39).
What are the key properties of 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide has a molecular weight of 566.18 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10312031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).