N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C19H16N4O3S2 — CID 3718880

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H16N4O3S2/c1-11(24)20-18(27)21-13-6-8-14(9-7-13)22-19(28)23-17(25)16-10-12-4-2-3-5-15(12)26-16/h2-10H,1H3,(H2,20,21,24,27)(H2,22,23,25,28)
InChIKeyONCRGIVURLIUDU-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.39
Rot. Bonds3

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 3718880) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID3718880
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H16N4O3S2/c1-11(24)20-18(27)21-13-6-8-14(9-7-13)22-19(28)23-17(25)16-10-12-4-2-3-5-15(12)26-16/h2-10H,1H3,(H2,20,21,24,27)(H2,22,23,25,28)
InChIKeyONCRGIVURLIUDU-UHFFFAOYSA-N
XLogP3.39
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 17128797
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 3718880) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is ONCRGIVURLIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-11(24)20-18(27)21-13-6-8-14(9-7-13)22-19(28)23-17(25)16-10-12-4-2-3-5-15(12)26-16/h2-10H,1H3,(H2,20,21,24,27)(H2,22,23,25,28).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).