N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide

C16H22N2O2S — CID 61119175

IUPACN-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC2(C(N)=S)CCCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-11-6-7-13(19)12(10-11)14(20)18-16(15(17)21)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyBHULPDLADWFVTK-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.81
Rot. Bonds3

About N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide

N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide (PubChem CID 61119175) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
PubChem CID61119175
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC2(C(N)=S)CCCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-11-6-7-13(19)12(10-11)14(20)18-16(15(17)21)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyBHULPDLADWFVTK-UHFFFAOYSA-N
XLogP2.81
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057
N-(1-carbamothioylcyclohexyl)-2,4,6-trimethylbenzamide
CID 61119533
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382
N-(1-carbamothioylcyclopentyl)-2,5-dimethylfuran-3-carboxamide
CID 61119528
2-[1-[(2-hydroxy-5-methylbenzoyl)amino]cyclopentyl]acetic acid
CID 64672001
2-bromo-N-(1-carbamothioylcyclopentyl)-3-methylbenzamide
CID 107982246
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-hydroxy-5-methylbenzamide
CID 103970199
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide (CID 61119175) is N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NC2(C(N)=S)CCCCCC2)c1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide?
The InChIKey is BHULPDLADWFVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-6-7-13(19)12(10-11)14(20)18-16(15(17)21)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide?
N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide has a molecular weight of 306.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 61119175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).