[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate

C14H22N2OS — CID 27378583

IUPAC[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)6-7-17-13-5-4-12(8-11(13)3)9-18-14(15)16/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16)
InChIKeyIDDSSDJCUBNAME-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.55
Rot. Bonds6

About [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate

[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate (PubChem CID 27378583) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate
PubChem CID27378583
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)6-7-17-13-5-4-12(8-11(13)3)9-18-14(15)16/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16)
InChIKeyIDDSSDJCUBNAME-UHFFFAOYSA-N
XLogP3.55
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
CID 53313725
(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
CID 158475685
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
CID 44658057
[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531957
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
CID 7303583

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate?
The IUPAC name of [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate (CID 27378583) is [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate.
What is the SMILES notation for [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate?
The canonical SMILES for [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(OCCC(C)C)c(C)c1.
What is the InChIKey of [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate?
The InChIKey is IDDSSDJCUBNAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)6-7-17-13-5-4-12(8-11(13)3)9-18-14(15)16/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16).
What are the key properties of [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate?
[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate has a molecular weight of 266.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 27378583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).