(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride

C13H25ClN8O3S — CID 45260825

IUPAC(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCNC(N)=S)C1CN=C(NC(N)=O)NC1=O.Cl
InChIInChI=1S/C13H24N8O3S.ClH/c1-21(8-6-18-13(19-10(8)23)20-11(15)24)9(22)5-7(14)3-2-4-17-12(16)25;/h7-8H,2-6,14H2,1H3,(H3,16,17,25)(H4,15,18,19,20,23,24);1H/t7-,8?;/m0./s1
InChIKeySBEFVKNXCCXRMJ-JPPWUZRISA-N
MW408.92 g/mol
LogP-2.28
Rot. Bonds7

About (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride

(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride (PubChem CID 45260825) has the molecular formula C13H25ClN8O3S and a molecular weight of 408.92 g/mol. Its IUPAC name is (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride
PubChem CID45260825
Molecular FormulaC13H25ClN8O3S
Molecular Weight408.92 g/mol
Exact Mass408.15
IUPAC Name(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride
SMILESCN(C(=O)C[C@@H](N)CCCNC(N)=S)C1CN=C(NC(N)=O)NC1=O.Cl
InChIInChI=1S/C13H24N8O3S.ClH/c1-21(8-6-18-13(19-10(8)23)20-11(15)24)9(22)5-7(14)3-2-4-17-12(16)25;/h7-8H,2-6,14H2,1H3,(H3,16,17,25)(H4,15,18,19,20,23,24);1H/t7-,8?;/m0./s1
InChIKeySBEFVKNXCCXRMJ-JPPWUZRISA-N
XLogP-2.28
TPSA180.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.92
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride?
The IUPAC name of (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride (CID 45260825) is (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride.
What is the SMILES notation for (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride?
The canonical SMILES for (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride is CN(C(=O)C[C@@H](N)CCCNC(N)=S)C1CN=C(NC(N)=O)NC1=O.Cl.
What is the InChIKey of (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride?
The InChIKey is SBEFVKNXCCXRMJ-JPPWUZRISA-N. The full InChI is InChI=1S/C13H24N8O3S.ClH/c1-21(8-6-18-13(19-10(8)23)20-11(15)24)9(22)5-7(14)3-2-4-17-12(16)25;/h7-8H,2-6,14H2,1H3,(H3,16,17,25)(H4,15,18,19,20,23,24);1H/t7-,8?;/m0./s1.
What are the key properties of (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride?
(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride has a molecular weight of 408.92 g/mol, XLogP of -2.28, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride is sourced from PubChem (CID 45260825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).