1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea

C17H28N4S — CID 171644141

IUPAC1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea
SMILESCCN(C)CC(C)NC(=S)NCc1cc2c([nH]1)=CCC(C)C=2
InChIInChI=1S/C17H28N4S/c1-5-21(4)11-13(3)19-17(22)18-10-15-9-14-8-12(2)6-7-16(14)20-15/h7-9,12-13,20H,5-6,10-11H2,1-4H3,(H2,18,19,22)
InChIKeySGKPKLSHEGCGQW-UHFFFAOYSA-N
MW320.51 g/mol
LogP0.92
Rot. Bonds6

About 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea

1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea (PubChem CID 171644141) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea
PubChem CID171644141
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea
SMILESCCN(C)CC(C)NC(=S)NCc1cc2c([nH]1)=CCC(C)C=2
InChIInChI=1S/C17H28N4S/c1-5-21(4)11-13(3)19-17(22)18-10-15-9-14-8-12(2)6-7-16(14)20-15/h7-9,12-13,20H,5-6,10-11H2,1-4H3,(H2,18,19,22)
InChIKeySGKPKLSHEGCGQW-UHFFFAOYSA-N
XLogP0.92
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea?
The IUPAC name of 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea (CID 171644141) is 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea is CCN(C)CC(C)NC(=S)NCc1cc2c([nH]1)=CCC(C)C=2.
What is the InChIKey of 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea?
The InChIKey is SGKPKLSHEGCGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-5-21(4)11-13(3)19-17(22)18-10-15-9-14-8-12(2)6-7-16(14)20-15/h7-9,12-13,20H,5-6,10-11H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea?
1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea has a molecular weight of 320.51 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea is sourced from PubChem (CID 171644141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).