methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid

C8H11NO2S — CID 115170193

IUPACmethyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
SMILESCc1ccc(CN(C)C(=O)S)o1
InChIInChI=1S/C8H11NO2S/c1-6-3-4-7(11-6)5-9(2)8(10)12/h3-4H,5H2,1-2H3,(H,10,12)
InChIKeyAXELTADMQSGYQY-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.07
Rot. Bonds2

About methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid

methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid (PubChem CID 115170193) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
PubChem CID115170193
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Namemethyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
SMILESCc1ccc(CN(C)C(=O)S)o1
InChIInChI=1S/C8H11NO2S/c1-6-3-4-7(11-6)5-9(2)8(10)12/h3-4H,5H2,1-2H3,(H,10,12)
InChIKeyAXELTADMQSGYQY-UHFFFAOYSA-N
XLogP2.07
TPSA33.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
2-N,5-N-dimethyl-2-N,5-N-bis[(5-methylfuran-2-yl)methyl]thiophene-2,5-dicarboxamide
CID 56809035
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine
CID 60723769
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335
3-amino-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide;hydrochloride
CID 120504472
2-amino-N,3,3-trimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 76893225
1-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 81179940
3-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 115173902
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 78791590
7-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]heptanamide
CID 43514689
3-hydroxy-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 82786543

Frequently Asked Questions

What is the IUPAC name of methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid?
The IUPAC name of methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid (CID 115170193) is methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid?
The canonical SMILES for methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid is Cc1ccc(CN(C)C(=O)S)o1.
What is the InChIKey of methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid?
The InChIKey is AXELTADMQSGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6-3-4-7(11-6)5-9(2)8(10)12/h3-4H,5H2,1-2H3,(H,10,12).
What are the key properties of methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid?
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid has a molecular weight of 185.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid is sourced from PubChem (CID 115170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).