hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate

C12H11N3O2S — CID 87476487

IUPAChydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate
SMILES[H]/N=C(\OO)S/C(N)=N/c1cccc2ccccc12
InChIInChI=1S/C12H11N3O2S/c13-11(18-12(14)17-16)15-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14,16H,(H2,13,15)/b14-12+
InChIKeyVIZGTECDSFDMDN-WYMLVPIESA-N
MW261.31 g/mol
LogP2.94
Rot. Bonds1

About hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate

hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate (PubChem CID 87476487) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate.

Molecular Properties

Compound Namehydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate
PubChem CID87476487
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namehydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate
SMILES[H]/N=C(\OO)S/C(N)=N/c1cccc2ccccc12
InChIInChI=1S/C12H11N3O2S/c13-11(18-12(14)17-16)15-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14,16H,(H2,13,15)/b14-12+
InChIKeyVIZGTECDSFDMDN-WYMLVPIESA-N
XLogP2.94
TPSA91.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N'-naphthalen-1-yl-2-sulfanylethanimidamide
CID 90668652
N'-naphthalen-1-ylcyclopentanecarboximidamide
CID 63173973
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate
CID 21417986
N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide
CID 19358185
1-cyano-1-naphthalen-1-ylguanidine
CID 87380463
N-naphthalen-1-ylpropanimidoyl chloride
CID 134896814
2-bromo-6-naphthalen-1-yloxybenzenecarboximidamide
CID 114883946
(N'-naphthalen-1-ylcarbamimidoyl) N-naphthalen-1-ylcarbamate
CID 68502667
(1Z)-1-[amino-[(4-fluorophenyl)sulfanylamino]methylidene]-2-naphthalen-1-ylguanidine
CID 176978190
CID 175078571
CID 175078571
N'-naphthalen-1-ylmethanimidamide
CID 86244741

Frequently Asked Questions

What is the IUPAC name of hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate?
The IUPAC name of hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate (CID 87476487) is hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate.
What is the SMILES notation for hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate?
The canonical SMILES for hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate is [H]/N=C(\OO)S/C(N)=N/c1cccc2ccccc12.
What is the InChIKey of hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate?
The InChIKey is VIZGTECDSFDMDN-WYMLVPIESA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(18-12(14)17-16)15-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14,16H,(H2,13,15)/b14-12+.
What are the key properties of hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate?
hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate has a molecular weight of 261.31 g/mol, XLogP of 2.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy (N'-naphthalen-1-ylcarbamimidoyl)sulfanylmethanimidate is sourced from PubChem (CID 87476487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).