(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride

C13H21ClN2OS — CID 44658057

IUPAC(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCCCCC)cc1
InChIInChI=1S/C13H20N2OS.ClH/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-17-13(14)15;/h5-8H,2-4,9-10H2,1H3,(H3,14,15);1H
InChIKeyPIATYZXVCQJQGY-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.80
Rot. Bonds7

About (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride

(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 44658057) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
PubChem CID44658057
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCCCCC)cc1
InChIInChI=1S/C13H20N2OS.ClH/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-17-13(14)15;/h5-8H,2-4,9-10H2,1H3,(H3,14,15);1H
InChIKeyPIATYZXVCQJQGY-UHFFFAOYSA-N
XLogP3.80
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3015454
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2-[2-(4-pentoxyphenyl)ethyl]guanidine
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2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
1,4-di(tetradecoxy)benzene
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1,4-di(pentacontoxy)benzene
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(4-decoxyphenyl)methanamine
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3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
(4-nonoxyphenyl)methyl carbamate
CID 154021041
3-[4-[4-[4-(3-amino-3-iminopropyl)phenoxy]butoxy]phenyl]propanimidamide
CID 67069769
3-(4-pentoxyphenyl)propan-1-imine
CID 163965079

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride (CID 44658057) is (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(OCCCCC)cc1.
What is the InChIKey of (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is PIATYZXVCQJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-17-13(14)15;/h5-8H,2-4,9-10H2,1H3,(H3,14,15);1H.
What are the key properties of (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 44658057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).