[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate

C16H22N2O3S — CID 100956159

IUPAC[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccc(OC)cc1)C1(O)CCCCCC1=O
InChIInChI=1S/C16H22N2O3S/c1-21-12-8-6-11(7-9-12)14(22-15(17)18)16(20)10-4-2-3-5-13(16)19/h6-9,14,20H,2-5,10H2,1H3,(H3,17,18)
InChIKeyDDZNVCADBXAKBE-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.63
Rot. Bonds4

About [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate

[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate (PubChem CID 100956159) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate.

Molecular Properties

Compound Name[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate
PubChem CID100956159
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccc(OC)cc1)C1(O)CCCCCC1=O
InChIInChI=1S/C16H22N2O3S/c1-21-12-8-6-11(7-9-12)14(22-15(17)18)16(20)10-4-2-3-5-13(16)19/h6-9,14,20H,2-5,10H2,1H3,(H3,17,18)
InChIKeyDDZNVCADBXAKBE-UHFFFAOYSA-N
XLogP2.63
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.63
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'}

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Related Compounds

2-hydroxy-2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451572
1-[2-amino-2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 57165649
1-[2-amino-2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CID 68843793
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetaldehyde
CID 139595164
1-amino-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119293242
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
1-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 66197186
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 162517103
[1-(dimethylamino)cyclohexyl]-(4-methoxyphenyl)methanol
CID 79067098
4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451569
[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
CID 59807272
1-[bromo(cyclopentylidene)methyl]-4-methoxybenzene
CID 10563745

Frequently Asked Questions

What is the IUPAC name of [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate?
The IUPAC name of [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate (CID 100956159) is [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate.
What is the SMILES notation for [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate?
The canonical SMILES for [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate is [H]/N=C(\N)SC(c1ccc(OC)cc1)C1(O)CCCCCC1=O.
What is the InChIKey of [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate?
The InChIKey is DDZNVCADBXAKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-12-8-6-11(7-9-12)14(22-15(17)18)16(20)10-4-2-3-5-13(16)19/h6-9,14,20H,2-5,10H2,1H3,(H3,17,18).
What are the key properties of [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate?
[(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate has a molecular weight of 322.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxy-2-oxocycloheptyl)-(4-methoxyphenyl)methyl] carbamimidothioate is sourced from PubChem (CID 100956159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).