aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid

C7H18N4O2S2 — CID 87290323

IUPACaminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid
SMILESCCCCCN(N)C(=O)S.NNC(=O)S
InChIInChI=1S/C6H14N2OS.CH4N2OS/c1-2-3-4-5-8(7)6(9)10;2-3-1(4)5/h2-5,7H2,1H3,(H,9,10);2H2,(H2,3,4,5)
InChIKeyDPEJAVGDVMPZFH-UHFFFAOYSA-N
MW254.38 g/mol
LogP0.90
Rot. Bonds4

About aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid

aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid (PubChem CID 87290323) has the molecular formula C7H18N4O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid.

Molecular Properties

Compound Nameaminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid
PubChem CID87290323
Molecular FormulaC7H18N4O2S2
Molecular Weight254.38 g/mol
Exact Mass254.09
IUPAC Nameaminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid
SMILESCCCCCN(N)C(=O)S.NNC(=O)S
InChIInChI=1S/C6H14N2OS.CH4N2OS/c1-2-3-4-5-8(7)6(9)10;2-3-1(4)5/h2-5,7H2,1H3,(H,9,10);2H2,(H2,3,4,5)
InChIKeyDPEJAVGDVMPZFH-UHFFFAOYSA-N
XLogP0.90
TPSA101.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

potassium;aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid;hydride
CID 173050032
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
2-methyl-N-pentylprop-2-enehydrazide
CID 87197020
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
1-chloropentane;N-pentylacetohydrazide
CID 175581019
5-[pentyl(propan-2-yl)amino]pentanehydrazide
CID 55214628
2-methyl-3-[pentyl(propan-2-yl)amino]propanehydrazide
CID 63583676
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
pentyl(trichloromethyl)carbamothioic S-acid
CID 88778299
N-butylpentanehydrazide
CID 22613544

Frequently Asked Questions

What is the IUPAC name of aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid?
The IUPAC name of aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid (CID 87290323) is aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid.
What is the SMILES notation for aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid?
The canonical SMILES for aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid is CCCCCN(N)C(=O)S.NNC(=O)S.
What is the InChIKey of aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid?
The InChIKey is DPEJAVGDVMPZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS.CH4N2OS/c1-2-3-4-5-8(7)6(9)10;2-3-1(4)5/h2-5,7H2,1H3,(H,9,10);2H2,(H2,3,4,5).
What are the key properties of aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid?
aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid has a molecular weight of 254.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid is sourced from PubChem (CID 87290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).