4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide

C15H18N2OS — CID 43526308

IUPAC4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ccc(CN(C)Cc2ccc(C(N)=S)cc2)o1
InChIInChI=1S/C15H18N2OS/c1-11-3-8-14(18-11)10-17(2)9-12-4-6-13(7-5-12)15(16)19/h3-8H,9-10H2,1-2H3,(H2,16,19)
InChIKeyPARZJEJVRSXEJD-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.85
Rot. Bonds5

About 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide

4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 43526308) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID43526308
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ccc(CN(C)Cc2ccc(C(N)=S)cc2)o1
InChIInChI=1S/C15H18N2OS/c1-11-3-8-14(18-11)10-17(2)9-12-4-6-13(7-5-12)15(16)19/h3-8H,9-10H2,1-2H3,(H2,16,19)
InChIKeyPARZJEJVRSXEJD-UHFFFAOYSA-N
XLogP2.85
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.85
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

4-carbamothioyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 43519484
4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
CID 43526322
N-[[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
CID 62422093
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide
CID 64535725
[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-2-pyridinyl]methanamine
CID 63887253
2-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-ol
CID 60886966
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
CID 43526313

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide (CID 43526308) is 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1ccc(CN(C)Cc2ccc(C(N)=S)cc2)o1.
What is the InChIKey of 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is PARZJEJVRSXEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-3-8-14(18-11)10-17(2)9-12-4-6-13(7-5-12)15(16)19/h3-8H,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide?
4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43526308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).