2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide

C14H15ClN2OS — CID 55154521

IUPAC2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
SMILESCc1occc1CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H15ClN2OS/c1-9-10(5-6-18-9)8-17(2)11-3-4-12(14(16)19)13(15)7-11/h3-7H,8H2,1-2H3,(H2,16,19)
InChIKeyYGEKXBOWANTEBF-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.51
Rot. Bonds4

About 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide

2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide (PubChem CID 55154521) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
PubChem CID55154521
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
SMILESCc1occc1CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H15ClN2OS/c1-9-10(5-6-18-9)8-17(2)11-3-4-12(14(16)19)13(15)7-11/h3-7H,8H2,1-2H3,(H2,16,19)
InChIKeyYGEKXBOWANTEBF-UHFFFAOYSA-N
XLogP3.51
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 114064075
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
2-methoxy-4-N-methyl-4-N-[(2-methylfuran-3-yl)methyl]benzene-1,4-diamine
CID 63672007
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107546796
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide (CID 55154521) is 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide is Cc1occc1CN(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is YGEKXBOWANTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-9-10(5-6-18-9)8-17(2)11-3-4-12(14(16)19)13(15)7-11/h3-7H,8H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide?
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 294.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 55154521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).