N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

C24H25N3O5S — CID 3934658

IUPACN-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIInChI=1S/C24H25N3O5S/c1-3-4-12-31-18-8-5-7-16(14-18)22(28)27-24(33)26-19-15-17(10-11-20(19)30-2)25-23(29)21-9-6-13-32-21/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,29)(H2,26,27,28,33)
InChIKeyNYYJUPFXERLAKE-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.85
Rot. Bonds9

About N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (PubChem CID 3934658) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
PubChem CID3934658
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC NameN-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIInChI=1S/C24H25N3O5S/c1-3-4-12-31-18-8-5-7-16(14-18)22(28)27-24(33)26-19-15-17(10-11-20(19)30-2)25-23(29)21-9-6-13-32-21/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,29)(H2,26,27,28,33)
InChIKeyNYYJUPFXERLAKE-UHFFFAOYSA-N
XLogP4.85
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[5-[(2-butoxyacetyl)amino]-2-methoxyphenyl]furan-2-carboxamide
CID 50982846
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (CID 3934658) is N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1.
What is the InChIKey of N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The InChIKey is NYYJUPFXERLAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-3-4-12-31-18-8-5-7-16(14-18)22(28)27-24(33)26-19-15-17(10-11-20(19)30-2)25-23(29)21-9-6-13-32-21/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,29)(H2,26,27,28,33).
What are the key properties of N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 3934658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).