1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea

C16H20ClN3O2S — CID 9090383

IUPAC1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
SMILESCc1c(C(=O)NNC(=S)NCCC(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O2S/c1-9(2)6-7-18-16(23)20-19-15(21)14-10(3)12-8-11(17)4-5-13(12)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyJUSXABDHWCOPGW-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.55
Rot. Bonds4

About 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea

1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea (PubChem CID 9090383) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
PubChem CID9090383
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
SMILESCc1c(C(=O)NNC(=S)NCCC(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O2S/c1-9(2)6-7-18-16(23)20-19-15(21)14-10(3)12-8-11(17)4-5-13(12)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyJUSXABDHWCOPGW-UHFFFAOYSA-N
XLogP3.55
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9088908
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
5-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 111441608
5-chloro-N'-[2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 46656764

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea (CID 9090383) is 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea is Cc1c(C(=O)NNC(=S)NCCC(C)C)oc2ccc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea?
The InChIKey is JUSXABDHWCOPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-9(2)6-7-18-16(23)20-19-15(21)14-10(3)12-8-11(17)4-5-13(12)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea?
1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea has a molecular weight of 353.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9090383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).