1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea

C16H15N3O3S — CID 5169970

IUPAC1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3S/c1-10-4-2-3-5-12(10)17-16(23)19-18-15(20)11-6-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,18,20)(H2,17,19,23)
InChIKeyWFZIOQLHFKINOG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.36
Rot. Bonds2

About 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea

1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea (PubChem CID 5169970) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
PubChem CID5169970
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3S/c1-10-4-2-3-5-12(10)17-16(23)19-18-15(20)11-6-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,18,20)(H2,17,19,23)
InChIKeyWFZIOQLHFKINOG-UHFFFAOYSA-N
XLogP2.36
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.36
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-(3,5-dimethylphenyl)thiourea
CID 4507102
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 25163517
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(2-amino-6-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43330066
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea (CID 5169970) is 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea?
The InChIKey is WFZIOQLHFKINOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-4-2-3-5-12(10)17-16(23)19-18-15(20)11-6-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,18,20)(H2,17,19,23).
What are the key properties of 1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea?
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea has a molecular weight of 329.38 g/mol, XLogP of 2.36, 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-(2-methylphenyl)thiourea is sourced from PubChem (CID 5169970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).