4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide

C14H22N2OS — CID 82939999

IUPAC4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
SMILESCCCOCCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2OS/c1-3-8-17-9-4-7-16-13-10-11(2)5-6-12(13)14(15)18/h5-6,10,16H,3-4,7-9H2,1-2H3,(H2,15,18)
InChIKeyQGWSALTUCLBLJW-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.86
Rot. Bonds8

About 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide

4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide (PubChem CID 82939999) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
PubChem CID82939999
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
SMILESCCCOCCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2OS/c1-3-8-17-9-4-7-16-13-10-11(2)5-6-12(13)14(15)18/h5-6,10,16H,3-4,7-9H2,1-2H3,(H2,15,18)
InChIKeyQGWSALTUCLBLJW-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

2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
4-methyl-N-(3-propoxypropyl)pyridin-2-amine
CID 82943413

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide?
The IUPAC name of 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide (CID 82939999) is 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide is CCCOCCCNc1cc(C)ccc1C(N)=S.
What is the InChIKey of 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide?
The InChIKey is QGWSALTUCLBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-8-17-9-4-7-16-13-10-11(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 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide?
4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide 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 4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide is sourced from PubChem (CID 82939999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).