1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea

C17H17N3O3S — CID 4849056

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-2-5-13(6-3-11)16(21)19-20-17(24)18-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H,19,21)(H2,18,20,24)
InChIKeyHNYRKRRMBPJFOG-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.03
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea (PubChem CID 4849056) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
PubChem CID4849056
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-2-5-13(6-3-11)16(21)19-20-17(24)18-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H,19,21)(H2,18,20,24)
InChIKeyHNYRKRRMBPJFOG-UHFFFAOYSA-N
XLogP2.03
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.03
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

N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide
CID 4845818
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 2209187
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea (CID 4849056) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea is Cc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea?
The InChIKey is HNYRKRRMBPJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-2-5-13(6-3-11)16(21)19-20-17(24)18-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea has a molecular weight of 343.41 g/mol, XLogP of 2.03, 3 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-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea is sourced from PubChem (CID 4849056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).