bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione

C15H20N2S — CID 134892863

IUPACbis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione
SMILESCc1[nH]c(C(=S)c2[nH]c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C15H20N2S/c1-7-9(3)13(16-11(7)5)15(18)14-10(4)8(2)12(6)17-14/h16-17H,1-6H3
InChIKeyKZXRGPBXOTYTLV-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.96
Rot. Bonds2

About bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione

bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione (PubChem CID 134892863) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione.

Molecular Properties

Compound Namebis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione
PubChem CID134892863
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Namebis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione
SMILESCc1[nH]c(C(=S)c2[nH]c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C15H20N2S/c1-7-9(3)13(16-11(7)5)15(18)14-10(4)8(2)12(6)17-14/h16-17H,1-6H3
InChIKeyKZXRGPBXOTYTLV-UHFFFAOYSA-N
XLogP3.96
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;2,3,4,5-tetramethyl-1H-pyrrole
CID 91515820
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
CID 63926854
3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 83814937
(2-fluoro-5-methylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63925434
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
CID 65448747
(3,5-dibromophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 114023489
2-cyclopropyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
CID 83154763
(5-bromo-2-fluorophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63927688
2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
CID 114028759
(2-bromophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63926863
(2,4-dimethylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63927682
oxolan-3-yl-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63927265

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione?
The IUPAC name of bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione (CID 134892863) is bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione.
What is the SMILES notation for bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione?
The canonical SMILES for bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione is Cc1[nH]c(C(=S)c2[nH]c(C)c(C)c2C)c(C)c1C.
What is the InChIKey of bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione?
The InChIKey is KZXRGPBXOTYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-7-9(3)13(16-11(7)5)15(18)14-10(4)8(2)12(6)17-14/h16-17H,1-6H3.
What are the key properties of bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione?
bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione has a molecular weight of 260.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5-trimethyl-1H-pyrrol-2-yl)methanethione is sourced from PubChem (CID 134892863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).