N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide

C12H10N6O2S — CID 932803

IUPACN-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C12H10N6O2S/c1-18-16-11(15-17-18)14-12(21)13-10(19)9-6-7-4-2-3-5-8(7)20-9/h2-6H,1H3,(H2,13,14,16,19,21)
InChIKeyXCMKFWXNKFFJGD-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.08
Rot. Bonds2

About N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 932803) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID932803
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC NameN-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C12H10N6O2S/c1-18-16-11(15-17-18)14-12(21)13-10(19)9-6-7-4-2-3-5-8(7)20-9/h2-6H,1H3,(H2,13,14,16,19,21)
InChIKeyXCMKFWXNKFFJGD-UHFFFAOYSA-N
XLogP1.08
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50849978
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 27148287
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 932803) is N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide is Cn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1.
What is the InChIKey of N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is XCMKFWXNKFFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2S/c1-18-16-11(15-17-18)14-12(21)13-10(19)9-6-7-4-2-3-5-8(7)20-9/h2-6H,1H3,(H2,13,14,16,19,21).
What are the key properties of N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 302.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 932803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).