N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C14H21N3O2S2 — CID 81267478

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCCC(CC)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C14H21N3O2S2/c1-3-14(4-2,13(15)17-19)16-12(18)11-7-9-8-20-6-5-10(9)21-11/h7,19H,3-6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyFBPCDLUZOFCPEI-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.57
Rot. Bonds5

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81267478) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81267478
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCCC(CC)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C14H21N3O2S2/c1-3-14(4-2,13(15)17-19)16-12(18)11-7-9-8-20-6-5-10(9)21-11/h7,19H,3-6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyFBPCDLUZOFCPEI-UHFFFAOYSA-N
XLogP2.57
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261239
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261150
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114305649
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
N-[2-(aminomethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261759
N-(2-amino-4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81269223
N-(4-amino-3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81269659
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81267478) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CCC(CC)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is FBPCDLUZOFCPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-3-14(4-2,13(15)17-19)16-12(18)11-7-9-8-20-6-5-10(9)21-11/h7,19H,3-6,8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 327.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81267478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).