N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide

C24H22N4S2 — CID 27161256

IUPACN-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide
SMILESS=C(NCCc1cn(C(=S)Nc2ccccc2)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C24H22N4S2/c29-23(26-19-9-3-1-4-10-19)25-16-15-18-17-28(22-14-8-7-13-21(18)22)24(30)27-20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,27,30)(H2,25,26,29)
InChIKeyRTLDZPJMGLUVBC-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.42
Rot. Bonds5

About N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide

N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide (PubChem CID 27161256) has the molecular formula C24H22N4S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide
PubChem CID27161256
Molecular FormulaC24H22N4S2
Molecular Weight430.60 g/mol
Exact Mass430.13
IUPAC NameN-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide
SMILESS=C(NCCc1cn(C(=S)Nc2ccccc2)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C24H22N4S2/c29-23(26-19-9-3-1-4-10-19)25-16-15-18-17-28(22-14-8-7-13-21(18)22)24(30)27-20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,27,30)(H2,25,26,29)
InChIKeyRTLDZPJMGLUVBC-UHFFFAOYSA-N
XLogP5.42
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide?
The IUPAC name of N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide (CID 27161256) is N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide.
What is the SMILES notation for N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide?
The canonical SMILES for N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide is S=C(NCCc1cn(C(=S)Nc2ccccc2)c2ccccc12)Nc1ccccc1.
What is the InChIKey of N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide?
The InChIKey is RTLDZPJMGLUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S2/c29-23(26-19-9-3-1-4-10-19)25-16-15-18-17-28(22-14-8-7-13-21(18)22)24(30)27-20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,27,30)(H2,25,26,29).
What are the key properties of N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide?
N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide has a molecular weight of 430.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]indole-1-carbothioamide is sourced from PubChem (CID 27161256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).