1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide

C9H14N2OS — CID 114653794

IUPAC1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide
SMILESCOCC(C)n1cccc1C(N)=S
InChIInChI=1S/C9H14N2OS/c1-7(6-12-2)11-5-3-4-8(11)9(10)13/h3-5,7H,6H2,1-2H3,(H2,10,13)
InChIKeyBYVUIIMBFYUTRR-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.33
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide

1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide (PubChem CID 114653794) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide
PubChem CID114653794
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide
SMILESCOCC(C)n1cccc1C(N)=S
InChIInChI=1S/C9H14N2OS/c1-7(6-12-2)11-5-3-4-8(11)9(10)13/h3-5,7H,6H2,1-2H3,(H2,10,13)
InChIKeyBYVUIIMBFYUTRR-UHFFFAOYSA-N
XLogP1.33
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
2-cyano-3-(1-methyl-1H-pyrrol-2-yl)-2-propenethioamide
CID 679337
(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
CID 679336
(1-methyl-1H-pyrrol-2-yl)methanamine
CID 2776207
4-[(1-methyl-1H-pyrrol-2-yl)carbonothioyl]morpholine
CID 951953
1H-Pyrrole-2-methanamine, N,N,1-trimethyl-
CID 92023
1-Ethyl-1H-pyrrole-2-carbothioamide
CID 3063497
1H-Pyrrole-2-carbothioamide, 1-(1-methylethyl)-
CID 3063498
1H-Pyrrole-2-carbothioamide, 1-propyl-
CID 3063499
1H-Pyrrole-2-carbothioamide, 1-(2-methylpropyl)-
CID 3063500
1H-Pyrrole-2-carbothioamide, 1-(2-propenyl)-
CID 3063501
4-(1H-pyrrol-2-ylcarbothioyl)morpholine
CID 851000

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide (CID 114653794) is 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide is COCC(C)n1cccc1C(N)=S.
What is the InChIKey of 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide?
The InChIKey is BYVUIIMBFYUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7(6-12-2)11-5-3-4-8(11)9(10)13/h3-5,7H,6H2,1-2H3,(H2,10,13).
What are the key properties of 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide?
1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide has a molecular weight of 198.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114653794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).