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

C15H18ClN3O2S — CID 9088908

IUPAC1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NC(C)(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C15H18ClN3O2S/c1-8-10-7-9(16)5-6-11(10)21-12(8)13(20)18-19-14(22)17-15(2,3)4/h5-7H,1-4H3,(H,18,20)(H2,17,19,22)
InChIKeyJLWFOBTYNLRCGH-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.30
Rot. Bonds1

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

1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (PubChem CID 9088908) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
PubChem CID9088908
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NC(C)(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C15H18ClN3O2S/c1-8-10-7-9(16)5-6-11(10)21-12(8)13(20)18-19-14(22)17-15(2,3)4/h5-7H,1-4H3,(H,18,20)(H2,17,19,22)
InChIKeyJLWFOBTYNLRCGH-UHFFFAOYSA-N
XLogP3.30
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.30
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-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
CID 9090383
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
N-(1-amino-2-methylpropan-2-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119523001
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 62521908
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
N-tert-butyl-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 19241054
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
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-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (CID 9088908) is 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)NC(C)(C)C)oc2ccc(Cl)cc12.
What is the InChIKey of 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is JLWFOBTYNLRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-8-10-7-9(16)5-6-11(10)21-12(8)13(20)18-19-14(22)17-15(2,3)4/h5-7H,1-4H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 339.85 g/mol, XLogP of 3.30, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 9088908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).