N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide

C16H24N2O3S — CID 17161969

IUPACN-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NCC(C)O)c1
InChIInChI=1S/C16H24N2O3S/c1-11(2)7-8-21-14-6-4-5-13(9-14)15(20)18-16(22)17-10-12(3)19/h4-6,9,11-12,19H,7-8,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyZWSIQIZYKNMJBE-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.10
Rot. Bonds7

About N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide

N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide (PubChem CID 17161969) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
PubChem CID17161969
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NCC(C)O)c1
InChIInChI=1S/C16H24N2O3S/c1-11(2)7-8-21-14-6-4-5-13(9-14)15(20)18-16(22)17-10-12(3)19/h4-6,9,11-12,19H,7-8,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyZWSIQIZYKNMJBE-UHFFFAOYSA-N
XLogP2.10
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
CID 17161995
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
3-chloro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161946
3-(3-methylbutoxy)-N-[2-[[3-(3-methylbutoxy)benzoyl]amino]propyl]benzamide
CID 4982231
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-[(2S)-2-hydroxypropyl]-3-(2-methylpropoxy)benzamide
CID 83030958
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide (CID 17161969) is N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)NCC(C)O)c1.
What is the InChIKey of N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide?
The InChIKey is ZWSIQIZYKNMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(2)7-8-21-14-6-4-5-13(9-14)15(20)18-16(22)17-10-12(3)19/h4-6,9,11-12,19H,7-8,10H2,1-3H3,(H2,17,18,20,22).
What are the key properties of N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide?
N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide has a molecular weight of 324.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17161969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).