1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea

C17H17N3O3S — CID 4507102

IUPAC1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17N3O3S/c1-10-5-11(2)7-13(6-10)18-17(24)20-19-16(21)12-3-4-14-15(8-12)23-9-22-14/h3-8H,9H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyHDYJDTILMSIQRM-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.66
Rot. Bonds2

About 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea

1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea (PubChem CID 4507102) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
PubChem CID4507102
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17N3O3S/c1-10-5-11(2)7-13(6-10)18-17(24)20-19-16(21)12-3-4-14-15(8-12)23-9-22-14/h3-8H,9H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyHDYJDTILMSIQRM-UHFFFAOYSA-N
XLogP2.66
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 172564048
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
1-(3,5-dimethylphenyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8001030
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 17436088
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea (CID 4507102) is 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is HDYJDTILMSIQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-5-11(2)7-13(6-10)18-17(24)20-19-16(21)12-3-4-14-15(8-12)23-9-22-14/h3-8H,9H2,1-2H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea?
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 343.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 4507102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).