1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea

C11H12N4OS — CID 135646941

IUPAC1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCNC(=S)N(C)/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N4OS/c1-12-11(17)15(2)14-9-7-5-3-4-6-8(7)13-10(9)16/h3-6H,1-2H3,(H,12,17)(H,13,14,16)
InChIKeyYSCCAZDDMSRMNH-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.78
Rot. Bonds1

About 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea

1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea (PubChem CID 135646941) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
PubChem CID135646941
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCNC(=S)N(C)/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N4OS/c1-12-11(17)15(2)14-9-7-5-3-4-6-8(7)13-10(9)16/h3-6H,1-2H3,(H,12,17)(H,13,14,16)
InChIKeyYSCCAZDDMSRMNH-UHFFFAOYSA-N
XLogP0.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The IUPAC name of 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea (CID 135646941) is 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea.
What is the SMILES notation for 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The canonical SMILES for 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea is CNC(=S)N(C)/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The InChIKey is YSCCAZDDMSRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-12-11(17)15(2)14-9-7-5-3-4-6-8(7)13-10(9)16/h3-6H,1-2H3,(H,12,17)(H,13,14,16).
What are the key properties of 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea?
1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea has a molecular weight of 248.31 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea is sourced from PubChem (CID 135646941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).