3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide

C28H32Cl2N12S4 — CID 146507226

IUPAC3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide
SMILESNCCN(CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1)CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C28H32Cl2N12S4/c29-19-1-5-21(6-2-19)34-27(45)41-14-9-23(38-41)36-25(43)32-12-17-40(16-11-31)18-13-33-26(44)37-24-10-15-42(39-24)28(46)35-22-7-3-20(30)4-8-22/h1-10,14-15H,11-13,16-18,31H2,(H,34,45)(H,35,46)(H2,32,36,38,43)(H2,33,37,39,44)
InChIKeyDMAZIMLIFZDDQR-UHFFFAOYSA-N
MW735.82 g/mol
LogP4.41
Rot. Bonds12

About 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide

3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide (PubChem CID 146507226) has the molecular formula C28H32Cl2N12S4 and a molecular weight of 735.82 g/mol. Its IUPAC name is 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide
PubChem CID146507226
Molecular FormulaC28H32Cl2N12S4
Molecular Weight735.82 g/mol
Exact Mass734.11
IUPAC Name3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide
SMILESNCCN(CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1)CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C28H32Cl2N12S4/c29-19-1-5-21(6-2-19)34-27(45)41-14-9-23(38-41)36-25(43)32-12-17-40(16-11-31)18-13-33-26(44)37-24-10-15-42(39-24)28(46)35-22-7-3-20(30)4-8-22/h1-10,14-15H,11-13,16-18,31H2,(H,34,45)(H,35,46)(H2,32,36,38,43)(H2,33,37,39,44)
InChIKeyDMAZIMLIFZDDQR-UHFFFAOYSA-N
XLogP4.41
TPSA137.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.82
LogP ≤ 54.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide?
The IUPAC name of 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide (CID 146507226) is 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide is NCCN(CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1)CCNC(=S)Nc1ccn(C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide?
The InChIKey is DMAZIMLIFZDDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N12S4/c29-19-1-5-21(6-2-19)34-27(45)41-14-9-23(38-41)36-25(43)32-12-17-40(16-11-31)18-13-33-26(44)37-24-10-15-42(39-24)28(46)35-22-7-3-20(30)4-8-22/h1-10,14-15H,11-13,16-18,31H2,(H,34,45)(H,35,46)(H2,32,36,38,43)(H2,33,37,39,44).
What are the key properties of 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide?
3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide has a molecular weight of 735.82 g/mol, XLogP of 4.41, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-aminoethyl-[2-[[1-[(4-chlorophenyl)carbamothioyl]pyrazol-3-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-N-(4-chlorophenyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 146507226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).