N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide

C22H28N4OS — CID 100740727

IUPACN,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
SMILESC[C@@H]1Cc2ccccc2N1CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H28N4OS/c1-16-15-18-7-4-5-8-20(18)26(16)14-6-13-23-22(28)24-19-11-9-17(10-12-19)21(27)25(2)3/h4-5,7-12,16H,6,13-15H2,1-3H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyNGVNDAYLYSLVNC-MRXNPFEDSA-N
MW396.56 g/mol
LogP3.52
Rot. Bonds6

About N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide

N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide (PubChem CID 100740727) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
PubChem CID100740727
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
SMILESC[C@@H]1Cc2ccccc2N1CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H28N4OS/c1-16-15-18-7-4-5-8-20(18)26(16)14-6-13-23-22(28)24-19-11-9-17(10-12-19)21(27)25(2)3/h4-5,7-12,16H,6,13-15H2,1-3H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyNGVNDAYLYSLVNC-MRXNPFEDSA-N
XLogP3.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 100739845
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111873991
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-(2-ethoxyphenyl)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 125048440
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133216915

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide (CID 100740727) is N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide is C[C@@H]1Cc2ccccc2N1CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide?
The InChIKey is NGVNDAYLYSLVNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-15-18-7-4-5-8-20(18)26(16)14-6-13-23-22(28)24-19-11-9-17(10-12-19)21(27)25(2)3/h4-5,7-12,16H,6,13-15H2,1-3H3,(H2,23,24,28)/t16-/m1/s1.
What are the key properties of N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide?
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide has a molecular weight of 396.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide is sourced from PubChem (CID 100740727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).