2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide

C14H22N2OS — CID 62303633

IUPAC2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
SMILESCCCCOCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2OS/c1-3-4-8-17-9-7-16-13-10-11(2)5-6-12(13)14(15)18/h5-6,10,16H,3-4,7-9H2,1-2H3,(H2,15,18)
InChIKeyKKOZAPGMUNAYIZ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.86
Rot. Bonds8

About 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide

2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide (PubChem CID 62303633) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
PubChem CID62303633
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
SMILESCCCCOCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2OS/c1-3-4-8-17-9-7-16-13-10-11(2)5-6-12(13)14(15)18/h5-6,10,16H,3-4,7-9H2,1-2H3,(H2,15,18)
InChIKeyKKOZAPGMUNAYIZ-UHFFFAOYSA-N
XLogP2.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide (CID 62303633) is 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide is CCCCOCCNc1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide?
The InChIKey is KKOZAPGMUNAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-4-8-17-9-7-16-13-10-11(2)5-6-12(13)14(15)18/h5-6,10,16H,3-4,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide?
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62303633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).