1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea

C13H13Cl2N3O3S — CID 2206426

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
SMILESC[C@]1(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-12(5-13(12,14)15)10(19)17-18-11(22)16-7-2-3-8-9(4-7)21-6-20-8/h2-4H,5-6H2,1H3,(H,17,19)(H2,16,18,22)/t12-/m1/s1
InChIKeyCVZFDAHOTMXVEF-GFCCVEGCSA-N
MW362.24 g/mol
LogP2.32
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea (PubChem CID 2206426) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
PubChem CID2206426
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
SMILESC[C@]1(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-12(5-13(12,14)15)10(19)17-18-11(22)16-7-2-3-8-9(4-7)21-6-20-8/h2-4H,5-6H2,1H3,(H,17,19)(H2,16,18,22)/t12-/m1/s1
InChIKeyCVZFDAHOTMXVEF-GFCCVEGCSA-N
XLogP2.32
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(1,3-benzodioxol-5-yl)-2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 30093549
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 172564048
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133154476
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea (CID 2206426) is 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea is C[C@]1(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea?
The InChIKey is CVZFDAHOTMXVEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-12(5-13(12,14)15)10(19)17-18-11(22)16-7-2-3-8-9(4-7)21-6-20-8/h2-4H,5-6H2,1H3,(H,17,19)(H2,16,18,22)/t12-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea has a molecular weight of 362.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea is sourced from PubChem (CID 2206426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).