(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate

C11H13N3O2S — CID 47139994

IUPAC(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
SMILESN/C(=N\C1CC1)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2S/c12-11(13-9-3-4-9)17-7-8-1-5-10(6-2-8)14(15)16/h1-2,5-6,9H,3-4,7H2,(H2,12,13)
InChIKeySONLFNOCPMICGB-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.31
Rot. Bonds4

About (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate

(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate (PubChem CID 47139994) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
PubChem CID47139994
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
SMILESN/C(=N\C1CC1)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2S/c12-11(13-9-3-4-9)17-7-8-1-5-10(6-2-8)14(15)16/h1-2,5-6,9H,3-4,7H2,(H2,12,13)
InChIKeySONLFNOCPMICGB-UHFFFAOYSA-N
XLogP2.31
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
2-cyclopentyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 162656374
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
CID 15397959
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168612099
2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
CID 84755235
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate?
The IUPAC name of (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate (CID 47139994) is (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate.
What is the SMILES notation for (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate?
The canonical SMILES for (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate is N/C(=N\C1CC1)SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate?
The InChIKey is SONLFNOCPMICGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-11(13-9-3-4-9)17-7-8-1-5-10(6-2-8)14(15)16/h1-2,5-6,9H,3-4,7H2,(H2,12,13).
What are the key properties of (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate?
(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate has a molecular weight of 251.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate is sourced from PubChem (CID 47139994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).