CID 174108698

C6H8BNS — CID 174108698

IUPAC—
SMILES[B]c1cnc(C(C)C)s1
InChIInChI=1S/C6H8BNS/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3
InChIKeyKIMQPBCXNFFSKK-UHFFFAOYSA-N
MW137.02 g/mol
LogP1.06
Rot. Bonds1

About CID 174108698

CID 174108698 (PubChem CID 174108698) has the molecular formula C6H8BNS and a molecular weight of 137.02 g/mol.

Molecular Properties

Compound NameCID 174108698
PubChem CID174108698
Molecular FormulaC6H8BNS
Molecular Weight137.02 g/mol
Exact Mass137.05
IUPAC Name—
SMILES[B]c1cnc(C(C)C)s1
InChIInChI=1S/C6H8BNS/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3
InChIKeyKIMQPBCXNFFSKK-UHFFFAOYSA-N
XLogP1.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.02
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propan-2-yl-1,3-thiazol-5-yl)propan-2-amine
CID 82190839
5-methylsulfonyl-2-propan-2-yl-1,3-thiazole
CID 146520480
5-(4-chlorophenyl)-2-propan-2-yl-1,3-thiazole
CID 126761413
5-(4-bromophenyl)-2-propan-2-yl-1,3-thiazole
CID 58910461
5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82514655
N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61282504
2-(1-fluoroethyl)-5-propan-2-yl-1,3-thiazole
CID 159209209
N-[(1R)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2-propan-2-yl-1,3-thiazol-5-yl)ethanamine
CID 170759450
3-methyl-5-propan-2-yl-2H-pyrrole;5-methyl-2-propan-2-yl-1,3-thiazole
CID 160848640
(2R)-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propan-1-ol
CID 103757495
1-(2-propan-2-yl-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 83703234
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-propan-2-yl-1,3-thiazole
CID 164588484

Frequently Asked Questions

What is the IUPAC name of CID 174108698?
The IUPAC name of CID 174108698 (CID 174108698) is not available.
What is the SMILES notation for CID 174108698?
The canonical SMILES for CID 174108698 is [B]c1cnc(C(C)C)s1.
What is the InChIKey of CID 174108698?
The InChIKey is KIMQPBCXNFFSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNS/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3.
What are the key properties of CID 174108698?
CID 174108698 has a molecular weight of 137.02 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174108698 is sourced from PubChem (CID 174108698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).