carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid

C7H10N4O2S2 — CID 89413158

IUPACcarbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NCc1cncnc1
InChIInChI=1S/C6H7N3OS.CH3NOS/c10-6(11)9-3-5-1-7-4-8-2-5;2-1(3)4/h1-2,4H,3H2,(H2,9,10,11);(H3,2,3,4)
InChIKeyAUTGHKCPSFWYHF-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.61
Rot. Bonds2

About carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid

carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid (PubChem CID 89413158) has the molecular formula C7H10N4O2S2 and a molecular weight of 246.32 g/mol. Its IUPAC name is carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid
PubChem CID89413158
Molecular FormulaC7H10N4O2S2
Molecular Weight246.32 g/mol
Exact Mass246.02
IUPAC Namecarbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NCc1cncnc1
InChIInChI=1S/C6H7N3OS.CH3NOS/c10-6(11)9-3-5-1-7-4-8-2-5;2-1(3)4/h1-2,4H,3H2,(H2,9,10,11);(H3,2,3,4)
InChIKeyAUTGHKCPSFWYHF-UHFFFAOYSA-N
XLogP0.61
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.61
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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Related Compounds

2,2-dimethyl-N-(pyrimidin-5-ylmethyl)propanamide
CID 130396721
2-(methylamino)-N-(pyrimidin-5-ylmethyl)acetamide
CID 134570666
2-(pyrimidin-5-ylmethylamino)oxyacetamide
CID 112672662
3-pyrimidin-5-ylpropanamide
CID 91363418
2-[2-(pyrimidin-5-ylmethylamino)ethoxy]acetamide
CID 106235813
1-methyl-3-propan-2-yl-N-(pyrimidin-5-ylmethyl)pyrazole-5-carboxamide
CID 171682397
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
4-fluoro-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62760275
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
pyrimidine-5-carboxamide;tetrahydrochloride
CID 141352589
N-tert-butyl-2-(pyrimidin-5-ylmethylamino)propanamide
CID 112688824

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid (CID 89413158) is carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid is NC(=O)S.O=C(S)NCc1cncnc1.
What is the InChIKey of carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid?
The InChIKey is AUTGHKCPSFWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS.CH3NOS/c10-6(11)9-3-5-1-7-4-8-2-5;2-1(3)4/h1-2,4H,3H2,(H2,9,10,11);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid?
carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid has a molecular weight of 246.32 g/mol, XLogP of 0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;pyrimidin-5-ylmethylcarbamothioic S-acid is sourced from PubChem (CID 89413158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).