1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea

C16H14Cl2N2O2S — CID 3851472

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(5-13(12)18)7-19-16(23)20-8-11-2-4-14-15(6-11)22-9-21-14/h1-6H,7-9H2,(H2,19,20,23)
InChIKeyACTLOIDXIMXGJR-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.89
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea (PubChem CID 3851472) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
PubChem CID3851472
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(5-13(12)18)7-19-16(23)20-8-11-2-4-14-15(6-11)22-9-21-14/h1-6H,7-9H2,(H2,19,20,23)
InChIKeyACTLOIDXIMXGJR-UHFFFAOYSA-N
XLogP3.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium
CID 8678414
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea (CID 3851472) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The InChIKey is ACTLOIDXIMXGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(5-13(12)18)7-19-16(23)20-8-11-2-4-14-15(6-11)22-9-21-14/h1-6H,7-9H2,(H2,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea has a molecular weight of 369.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3851472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).