1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea

C14H11ClN4O3S — CID 172564048

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1
InChIInChI=1S/C14H11ClN4O3S/c15-12-4-1-8(6-16-12)13(20)18-19-14(23)17-9-2-3-10-11(5-9)22-7-21-10/h1-6H,7H2,(H,18,20)(H2,17,19,23)
InChIKeyOZNPUCHJUHSPLU-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.10
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea (PubChem CID 172564048) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
PubChem CID172564048
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1
InChIInChI=1S/C14H11ClN4O3S/c15-12-4-1-8(6-16-12)13(20)18-19-14(23)17-9-2-3-10-11(5-9)22-7-21-10/h1-6H,7H2,(H,18,20)(H2,17,19,23)
InChIKeyOZNPUCHJUHSPLU-UHFFFAOYSA-N
XLogP2.10
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
N-(1,3-benzodioxol-5-yl)-5,6-dichloropyridine-3-carboxamide
CID 2471203
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
CID 2206426
N-(1,3-benzodioxol-5-yl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681883
N-(1,3-benzodioxol-5-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 17472215
tert-butyl N-[5-(1,3-benzodioxol-5-ylcarbamoyl)-2-pyridinyl]carbamate
CID 166597114
1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 26837626
N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea (CID 172564048) is 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea is O=C(NNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The InChIKey is OZNPUCHJUHSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c15-12-4-1-8(6-16-12)13(20)18-19-14(23)17-9-2-3-10-11(5-9)22-7-21-10/h1-6H,7H2,(H,18,20)(H2,17,19,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea has a molecular weight of 350.79 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 172564048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).