1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea

C20H22ClN3O5S — CID 24637405

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
SMILESCCCOc1c(Cl)cc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H22ClN3O5S/c1-3-6-27-18-14(21)8-13(9-17(18)26-2)19(25)23-24-20(30)22-10-12-4-5-15-16(7-12)29-11-28-15/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,23,25)(H2,22,24,30)
InChIKeyCYLFHHVVODYTCZ-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.18
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea (PubChem CID 24637405) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
PubChem CID24637405
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
SMILESCCCOc1c(Cl)cc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H22ClN3O5S/c1-3-6-27-18-14(21)8-13(9-17(18)26-2)19(25)23-24-20(30)22-10-12-4-5-15-16(7-12)29-11-28-15/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,23,25)(H2,22,24,30)
InChIKeyCYLFHHVVODYTCZ-UHFFFAOYSA-N
XLogP3.18
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N'-(3-chloro-5-methoxy-4-propoxybenzoyl)furan-2-carbohydrazide
CID 26855910
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide
CID 55372162
3-chloro-N'-(2-chlorobenzoyl)-5-methoxy-4-propoxybenzohydrazide
CID 35930780
3-chloro-5-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propoxybenzamide
CID 51305983
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[(3-carbamoylphenyl)methyl]-3-chloro-5-methoxy-4-propoxybenzamide
CID 33094742
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
3-chloro-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-propoxybenzamide
CID 26775880

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea (CID 24637405) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea is CCCOc1c(Cl)cc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea?
The InChIKey is CYLFHHVVODYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-6-27-18-14(21)8-13(9-17(18)26-2)19(25)23-24-20(30)22-10-12-4-5-15-16(7-12)29-11-28-15/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,23,25)(H2,22,24,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea has a molecular weight of 451.93 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea is sourced from PubChem (CID 24637405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).