1-benzyl-3-(1H-indole-2-carbonylamino)thiourea

C17H16N4OS — CID 29360278

IUPAC1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N4OS/c22-16(15-10-13-8-4-5-9-14(13)19-15)20-21-17(23)18-11-12-6-2-1-3-7-12/h1-10,19H,11H2,(H,20,22)(H2,18,21,23)
InChIKeyLVYQHAMYXTUHBS-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.48
Rot. Bonds3

About 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea

1-benzyl-3-(1H-indole-2-carbonylamino)thiourea (PubChem CID 29360278) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
PubChem CID29360278
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N4OS/c22-16(15-10-13-8-4-5-9-14(13)19-15)20-21-17(23)18-11-12-6-2-1-3-7-12/h1-10,19H,11H2,(H,20,22)(H2,18,21,23)
InChIKeyLVYQHAMYXTUHBS-UHFFFAOYSA-N
XLogP2.48
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Related Compounds

(1H-indole-2-carbonylamino)thiourea
CID 15483527
N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578
N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
CID 140927918
N-[2-(1H-indole-2-carbonylamino)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 29135128
N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 23025509
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
CID 159149105
N-(furan-3-ylmethyl)-1H-indole-2-carboxamide
CID 47034241
N-(2-hydroxy-3-phenylpropyl)-1H-indole-2-carboxamide
CID 71921555
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 42006153
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea?
The IUPAC name of 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea (CID 29360278) is 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea is O=C(NNC(=S)NCc1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea?
The InChIKey is LVYQHAMYXTUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(15-10-13-8-4-5-9-14(13)19-15)20-21-17(23)18-11-12-6-2-1-3-7-12/h1-10,19H,11H2,(H,20,22)(H2,18,21,23).
What are the key properties of 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea?
1-benzyl-3-(1H-indole-2-carbonylamino)thiourea has a molecular weight of 324.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1H-indole-2-carbonylamino)thiourea is sourced from PubChem (CID 29360278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).