carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid

C13H22F3N3O2S3 — CID 88615756

IUPACcarbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid
SMILESCCN(CC)CC.NC(=O)S.O=C(S)Nc1cc(C(F)(F)F)cs1
InChIInChI=1S/C6H4F3NOS2.C6H15N.CH3NOS/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3;2-1(3)4/h1-2H,(H2,10,11,12);4-6H2,1-3H3;(H3,2,3,4)
InChIKeyRIOZOAIOPYIBHG-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.57
Rot. Bonds4

About carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid

carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid (PubChem CID 88615756) has the molecular formula C13H22F3N3O2S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid
PubChem CID88615756
Molecular FormulaC13H22F3N3O2S3
Molecular Weight405.53 g/mol
Exact Mass405.08
IUPAC Namecarbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid
SMILESCCN(CC)CC.NC(=O)S.O=C(S)Nc1cc(C(F)(F)F)cs1
InChIInChI=1S/C6H4F3NOS2.C6H15N.CH3NOS/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3;2-1(3)4/h1-2H,(H2,10,11,12);4-6H2,1-3H3;(H3,2,3,4)
InChIKeyRIOZOAIOPYIBHG-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid (CID 88615756) is carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid is CCN(CC)CC.NC(=O)S.O=C(S)Nc1cc(C(F)(F)F)cs1.
What is the InChIKey of carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid?
The InChIKey is RIOZOAIOPYIBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NOS2.C6H15N.CH3NOS/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3;2-1(3)4/h1-2H,(H2,10,11,12);4-6H2,1-3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid?
carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid has a molecular weight of 405.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid is sourced from PubChem (CID 88615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).