carbamodithioic acid;2-methyl-1H-pyrrole

C6H10N2S2 — CID 175439085

IUPACcarbamodithioic acid;2-methyl-1H-pyrrole
SMILESCc1ccc[nH]1.NC(=S)S
InChIInChI=1S/C5H7N.CH3NS2/c1-5-3-2-4-6-5;2-1(3)4/h2-4,6H,1H3;(H3,2,3,4)
InChIKeyZDJJIFJHPMMGIC-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.48
Rot. Bonds

About carbamodithioic acid;2-methyl-1H-pyrrole

carbamodithioic acid;2-methyl-1H-pyrrole (PubChem CID 175439085) has the molecular formula C6H10N2S2 and a molecular weight of 174.29 g/mol. Its IUPAC name is carbamodithioic acid;2-methyl-1H-pyrrole.

Molecular Properties

Compound Namecarbamodithioic acid;2-methyl-1H-pyrrole
PubChem CID175439085
Molecular FormulaC6H10N2S2
Molecular Weight174.29 g/mol
Exact Mass174.03
IUPAC Namecarbamodithioic acid;2-methyl-1H-pyrrole
SMILESCc1ccc[nH]1.NC(=S)S
InChIInChI=1S/C5H7N.CH3NS2/c1-5-3-2-4-6-5;2-1(3)4/h2-4,6H,1H3;(H3,2,3,4)
InChIKeyZDJJIFJHPMMGIC-UHFFFAOYSA-N
XLogP1.48
TPSA41.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1H-pyrrole;molecular hydrogen
CID 142051873
acetic acid;2-methyl-1H-pyrrole
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CID 174581939
2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide
CID 84758225
2-methyl-1H-pyrrole;quinoline
CID 158830391
2-methyl-1H-pyrrole;2-prop-2-enylpyrimidine
CID 174934700
(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
CID 24650034
1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 137156420
2-bromo-1H-pyrrole;ethanol
CID 174858836
ethane;2-methyl-1H-1,5-diazonine;molecular hydrogen
CID 142309149
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412
2,5-dimethylpyrrole-1-carbothioamide
CID 119084006

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;2-methyl-1H-pyrrole?
The IUPAC name of carbamodithioic acid;2-methyl-1H-pyrrole (CID 175439085) is carbamodithioic acid;2-methyl-1H-pyrrole.
What is the SMILES notation for carbamodithioic acid;2-methyl-1H-pyrrole?
The canonical SMILES for carbamodithioic acid;2-methyl-1H-pyrrole is Cc1ccc[nH]1.NC(=S)S.
What is the InChIKey of carbamodithioic acid;2-methyl-1H-pyrrole?
The InChIKey is ZDJJIFJHPMMGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.CH3NS2/c1-5-3-2-4-6-5;2-1(3)4/h2-4,6H,1H3;(H3,2,3,4).
What are the key properties of carbamodithioic acid;2-methyl-1H-pyrrole?
carbamodithioic acid;2-methyl-1H-pyrrole has a molecular weight of 174.29 g/mol, XLogP of 1.48, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;2-methyl-1H-pyrrole is sourced from PubChem (CID 175439085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).