1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea

C17H17ClN2O4S — CID 1213399

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCc2ccc3c(c2)OCO3)c(OC)cc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-21-14-7-12(15(22-2)6-11(14)18)20-17(25)19-8-10-3-4-13-16(5-10)24-9-23-13/h3-7H,8-9H2,1-2H3,(H2,19,20,25)
InChIKeyVKJCXQJXRZEQIU-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.57
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (PubChem CID 1213399) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
PubChem CID1213399
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCc2ccc3c(c2)OCO3)c(OC)cc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-21-14-7-12(15(22-2)6-11(14)18)20-17(25)19-8-10-3-4-13-16(5-10)24-9-23-13/h3-7H,8-9H2,1-2H3,(H2,19,20,25)
InChIKeyVKJCXQJXRZEQIU-UHFFFAOYSA-N
XLogP3.57
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 17089753
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 8008872
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
CID 55695183
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 108998800
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3866456
1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3786652
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
CID 113217424
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (CID 1213399) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)NCc2ccc3c(c2)OCO3)c(OC)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The InChIKey is VKJCXQJXRZEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-21-14-7-12(15(22-2)6-11(14)18)20-17(25)19-8-10-3-4-13-16(5-10)24-9-23-13/h3-7H,8-9H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea has a molecular weight of 380.85 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 1213399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).