N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide

C14H19N3O3S — CID 104849937

IUPACN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)C1CCCCS1
InChIInChI=1S/C14H19N3O3S/c1-20-11-8-9(13(15)17-19)5-6-10(11)16-14(18)12-4-2-3-7-21-12/h5-6,8,12,19H,2-4,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyHLDPVSZGVLBINE-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.01
Rot. Bonds4

About N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide

N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide (PubChem CID 104849937) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
PubChem CID104849937
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)C1CCCCS1
InChIInChI=1S/C14H19N3O3S/c1-20-11-8-9(13(15)17-19)5-6-10(11)16-14(18)12-4-2-3-7-21-12/h5-6,8,12,19H,2-4,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyHLDPVSZGVLBINE-UHFFFAOYSA-N
XLogP2.01
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.01
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-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylcyclopentane-1-carboxamide
CID 107182858
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea
CID 104849955
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
CID 77021578
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104849872
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
CID 106855807
5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-2-carboxamide
CID 106689373
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide (CID 104849937) is N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide is COc1cc(/C(N)=N/O)ccc1NC(=O)C1CCCCS1.
What is the InChIKey of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide?
The InChIKey is HLDPVSZGVLBINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-11-8-9(13(15)17-19)5-6-10(11)16-14(18)12-4-2-3-7-21-12/h5-6,8,12,19H,2-4,7H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide?
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide is sourced from PubChem (CID 104849937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).