N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide

C11H13BrN2OS2 — CID 80591384

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2cc(Br)cs2)CCC1
InChIInChI=1S/C11H13BrN2OS2/c12-7-4-8(17-6-7)5-14-10(15)11(9(13)16)2-1-3-11/h4,6H,1-3,5H2,(H2,13,16)(H,14,15)
InChIKeyIWHCHSDPPXQERE-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.58
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide (PubChem CID 80591384) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide
PubChem CID80591384
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2cc(Br)cs2)CCC1
InChIInChI=1S/C11H13BrN2OS2/c12-7-4-8(17-6-7)5-14-10(15)11(9(13)16)2-1-3-11/h4,6H,1-3,5H2,(H2,13,16)(H,14,15)
InChIKeyIWHCHSDPPXQERE-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide (CID 80591384) is N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCc2cc(Br)cs2)CCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide?
The InChIKey is IWHCHSDPPXQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c12-7-4-8(17-6-7)5-14-10(15)11(9(13)16)2-1-3-11/h4,6H,1-3,5H2,(H2,13,16)(H,14,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide has a molecular weight of 333.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-carbamothioylcyclobutane-1-carboxamide is sourced from PubChem (CID 80591384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).