benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane

C15H28N2O2S2 — CID 173458823

IUPACbenzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane
SMILESCCCCC.CN(C)C(=O)S.NC(=O)S.c1ccccc1
InChIInChI=1S/C6H6.C5H12.C3H7NOS.CH3NOS/c1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3(5)6;2-1(3)4/h1-6H;3-5H2,1-2H3;1-2H3,(H,5,6);(H3,2,3,4)
InChIKeyONTCKPRRZWOUEB-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.48
Rot. Bonds2

About benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane

benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane (PubChem CID 173458823) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane.

Molecular Properties

Compound Namebenzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane
PubChem CID173458823
Molecular FormulaC15H28N2O2S2
Molecular Weight332.53 g/mol
Exact Mass332.16
IUPAC Namebenzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane
SMILESCCCCC.CN(C)C(=O)S.NC(=O)S.c1ccccc1
InChIInChI=1S/C6H6.C5H12.C3H7NOS.CH3NOS/c1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3(5)6;2-1(3)4/h1-6H;3-5H2,1-2H3;1-2H3,(H,5,6);(H3,2,3,4)
InChIKeyONTCKPRRZWOUEB-UHFFFAOYSA-N
XLogP4.48
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
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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CID 174845481
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CID 161225293
bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
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CID 174602065
CID 174602065

Frequently Asked Questions

What is the IUPAC name of benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane?
The IUPAC name of benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane (CID 173458823) is benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane.
What is the SMILES notation for benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane?
The canonical SMILES for benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane is CCCCC.CN(C)C(=O)S.NC(=O)S.c1ccccc1.
What is the InChIKey of benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane?
The InChIKey is ONTCKPRRZWOUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H12.C3H7NOS.CH3NOS/c1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3(5)6;2-1(3)4/h1-6H;3-5H2,1-2H3;1-2H3,(H,5,6);(H3,2,3,4).
What are the key properties of benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane?
benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane has a molecular weight of 332.53 g/mol, XLogP of 4.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane is sourced from PubChem (CID 173458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).