1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea

C15H19N3O3S — CID 9329159

IUPAC1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H19N3O3S/c1-18(15(22)16-8-5-9-20-2)17-14(19)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,22)(H,17,19)
InChIKeyIXZOPJYUUDLFTQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.92
Rot. Bonds5

About 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea

1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9329159) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9329159
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H19N3O3S/c1-18(15(22)16-8-5-9-20-2)17-14(19)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,22)(H,17,19)
InChIKeyIXZOPJYUUDLFTQ-UHFFFAOYSA-N
XLogP1.92
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(3-methoxypropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 6493124
N-[3-(2-bromoethoxy)propyl]-1-benzofuran-2-carboxamide
CID 114171461
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
CID 9329210
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N',N'-dibenzyl-1-benzofuran-2-carbohydrazide
CID 9293807
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
CID 9220418
N-(2-chloro-3-methoxypropyl)-1-benzofuran-2-carboxamide
CID 113271992
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63287232
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480807
1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086734
[1-benzofuran-2-yl(methoxy)methylidene]chromium
CID 134878936

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea (CID 9329159) is 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is IXZOPJYUUDLFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18(15(22)16-8-5-9-20-2)17-14(19)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,22)(H,17,19).
What are the key properties of 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea?
1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 321.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9329159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).