bis(carbamothioic S-acid);cumene

C11H18N2O2S2 — CID 87644989

IUPACbis(carbamothioic S-acid);cumene
SMILESCC(C)c1ccccc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C9H12.2CH3NOS/c1-8(2)9-6-4-3-5-7-9;2*2-1(3)4/h3-8H,1-2H3;2*(H3,2,3,4)
InChIKeyDSFBSQSPNTXNCW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.80
Rot. Bonds1

About bis(carbamothioic S-acid);cumene

bis(carbamothioic S-acid);cumene (PubChem CID 87644989) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is bis(carbamothioic S-acid);cumene.

Molecular Properties

Compound Namebis(carbamothioic S-acid);cumene
PubChem CID87644989
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Namebis(carbamothioic S-acid);cumene
SMILESCC(C)c1ccccc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C9H12.2CH3NOS/c1-8(2)9-6-4-3-5-7-9;2*2-1(3)4/h3-8H,1-2H3;2*(H3,2,3,4)
InChIKeyDSFBSQSPNTXNCW-UHFFFAOYSA-N
XLogP2.80
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cumene
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CID 123508933
CID 174377533
CID 174377533
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CID 90828344
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CID 159490121
cumene;ethane
CID 54306132
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CID 87136222
CID 87136222

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);cumene?
The IUPAC name of bis(carbamothioic S-acid);cumene (CID 87644989) is bis(carbamothioic S-acid);cumene.
What is the SMILES notation for bis(carbamothioic S-acid);cumene?
The canonical SMILES for bis(carbamothioic S-acid);cumene is CC(C)c1ccccc1.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);cumene?
The InChIKey is DSFBSQSPNTXNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2CH3NOS/c1-8(2)9-6-4-3-5-7-9;2*2-1(3)4/h3-8H,1-2H3;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);cumene?
bis(carbamothioic S-acid);cumene has a molecular weight of 274.41 g/mol, XLogP of 2.80, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);cumene is sourced from PubChem (CID 87644989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).