1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

C18H19N3O3S2 — CID 17373027

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S2/c1-12-4-2-3-5-13(12)9-26-10-17(22)20-21-18(25)19-14-6-7-15-16(8-14)24-11-23-15/h2-8H,9-11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyGVPMFSSCRGJLJN-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.97
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17373027) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17373027
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S2/c1-12-4-2-3-5-13(12)9-26-10-17(22)20-21-18(25)19-14-6-7-15-16(8-14)24-11-23-15/h2-8H,9-11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyGVPMFSSCRGJLJN-UHFFFAOYSA-N
XLogP2.97
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
1-(2,3-dichlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373036
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373039
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
N-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110370513
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2209397

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17373027) is 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is GVPMFSSCRGJLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-12-4-2-3-5-13(12)9-26-10-17(22)20-21-18(25)19-14-6-7-15-16(8-14)24-11-23-15/h2-8H,9-11H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 389.50 g/mol, XLogP of 2.97, 5 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-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17373027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).