N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C20H16FN3O3S2 — CID 2983184

IUPACN-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H16FN3O3S2/c1-27-16-11-12(8-9-15(16)23-19(26)17-7-4-10-29-17)22-20(28)24-18(25)13-5-2-3-6-14(13)21/h2-11H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyHVJFGURIZZJNFK-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.27
Rot. Bonds5

About N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 2983184) has the molecular formula C20H16FN3O3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID2983184
Molecular FormulaC20H16FN3O3S2
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC NameN-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H16FN3O3S2/c1-27-16-11-12(8-9-15(16)23-19(26)17-7-4-10-29-17)22-20(28)24-18(25)13-5-2-3-6-14(13)21/h2-11H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyHVJFGURIZZJNFK-UHFFFAOYSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 2983184) is N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is HVJFGURIZZJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S2/c1-27-16-11-12(8-9-15(16)23-19(26)17-7-4-10-29-17)22-20(28)24-18(25)13-5-2-3-6-14(13)21/h2-11H,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-fluorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2983184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).