1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate

C16H14ClNO2S2 — CID 4212341

IUPAC1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
SMILESCc1cc(NC(=S)SCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO2S2/c1-10-6-12(3-4-13(10)17)18-16(21)22-8-11-2-5-14-15(7-11)20-9-19-14/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyFCHHNMMZWQDEIZ-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.01
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate

1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate (PubChem CID 4212341) has the molecular formula C16H14ClNO2S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
PubChem CID4212341
Molecular FormulaC16H14ClNO2S2
Molecular Weight351.88 g/mol
Exact Mass351.02
IUPAC Name1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
SMILESCc1cc(NC(=S)SCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO2S2/c1-10-6-12(3-4-13(10)17)18-16(21)22-8-11-2-5-14-15(7-11)20-9-19-14/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyFCHHNMMZWQDEIZ-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3542904
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4614049
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
(4-chloro-3-methylphenyl)thiourea
CID 88635123
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate (CID 4212341) is 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate is Cc1cc(NC(=S)SCc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate?
The InChIKey is FCHHNMMZWQDEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S2/c1-10-6-12(3-4-13(10)17)18-16(21)22-8-11-2-5-14-15(7-11)20-9-19-14/h2-7H,8-9H2,1H3,(H,18,21).
What are the key properties of 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate?
1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate has a molecular weight of 351.88 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate is sourced from PubChem (CID 4212341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).