CID 135034827

C12H13N2OS — CID 135034827

IUPAC—
SMILESC[C](CSC#N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C12H13N2OS/c1-10(8-16-9-13)12(15)14(2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyGUZJWCXMSFJXAT-UHFFFAOYSA-N
MW233.32 g/mol
LogP2.46
Rot. Bonds4

About CID 135034827

CID 135034827 (PubChem CID 135034827) has the molecular formula C12H13N2OS and a molecular weight of 233.32 g/mol.

Molecular Properties

Compound NameCID 135034827
PubChem CID135034827
Molecular FormulaC12H13N2OS
Molecular Weight233.32 g/mol
Exact Mass233.07
IUPAC Name—
SMILESC[C](CSC#N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C12H13N2OS/c1-10(8-16-9-13)12(15)14(2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyGUZJWCXMSFJXAT-UHFFFAOYSA-N
XLogP2.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135034827?
The IUPAC name of CID 135034827 (CID 135034827) is not available.
What is the SMILES notation for CID 135034827?
The canonical SMILES for CID 135034827 is C[C](CSC#N)C(=O)N(C)c1ccccc1.
What is the InChIKey of CID 135034827?
The InChIKey is GUZJWCXMSFJXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2OS/c1-10(8-16-9-13)12(15)14(2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of CID 135034827?
CID 135034827 has a molecular weight of 233.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034827 is sourced from PubChem (CID 135034827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).