(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate

C9H9ClN2O2S — CID 36523236

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C9H9ClN2O2S/c10-6-1-5(3-15-9(11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H3,11,12)
InChIKeyVCCVXBTVEZGTIL-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.20
Rot. Bonds2

About (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate

(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate (PubChem CID 36523236) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
PubChem CID36523236
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C9H9ClN2O2S/c10-6-1-5(3-15-9(11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H3,11,12)
InChIKeyVCCVXBTVEZGTIL-UHFFFAOYSA-N
XLogP2.20
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303463
benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
CID 168612046
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 18122568
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166824
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate (CID 36523236) is (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate?
The InChIKey is VCCVXBTVEZGTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-6-1-5(3-15-9(11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H3,11,12).
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate?
(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate has a molecular weight of 244.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate is sourced from PubChem (CID 36523236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).