3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

C16H26N2S — CID 114481857

IUPAC3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CC(C)C)C(C)C
InChIInChI=1S/C16H26N2S/c1-11(2)9-18(12(3)4)10-15-7-6-14(16(17)19)8-13(15)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,19)
InChIKeyXAZGOCLVCMQRFW-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.50
Rot. Bonds6

About 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 114481857) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID114481857
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CC(C)C)C(C)C
InChIInChI=1S/C16H26N2S/c1-11(2)9-18(12(3)4)10-15-7-6-14(16(17)19)8-13(15)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,19)
InChIKeyXAZGOCLVCMQRFW-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
CID 114481703
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (CID 114481857) is 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(CC(C)C)C(C)C.
What is the InChIKey of 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is XAZGOCLVCMQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-11(2)9-18(12(3)4)10-15-7-6-14(16(17)19)8-13(15)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,19).
What are the key properties of 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 278.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114481857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).