2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide

C14H16N2OS — CID 61422594

IUPAC2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H16N2OS/c1-16(8-11-6-7-17-10-11)9-12-4-2-3-5-13(12)14(15)18/h2-7,10H,8-9H2,1H3,(H2,15,18)
InChIKeyXNZLXKDDIVNMEI-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.55
Rot. Bonds5

About 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide

2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 61422594) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID61422594
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H16N2OS/c1-16(8-11-6-7-17-10-11)9-12-4-2-3-5-13(12)14(15)18/h2-7,10H,8-9H2,1H3,(H2,15,18)
InChIKeyXNZLXKDDIVNMEI-UHFFFAOYSA-N
XLogP2.55
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.55
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

2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422643
4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81276396
1-benzyl-1-(furan-3-ylmethyl)thiourea
CID 87836893
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63092480
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749
N-[2-(aminomethyl)phenyl]-3-[furan-3-ylmethyl(methyl)amino]propanamide
CID 61421437
[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
CID 54970779

Frequently Asked Questions

What is the IUPAC name of 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide (CID 61422594) is 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccoc1)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is XNZLXKDDIVNMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-16(8-11-6-7-17-10-11)9-12-4-2-3-5-13(12)14(15)18/h2-7,10H,8-9H2,1H3,(H2,15,18).
What are the key properties of 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 260.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61422594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).