3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen

C24H36N4O6S2 — CID 159789541

IUPAC3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen
SMILESCOC(=O)c1cccc(N=C=S)c1.COC(=O)c1cccc(NC(=S)NCCCO)c1.NCCCO.[H][H].[H][H]
InChIInChI=1S/C12H16N2O3S.C9H7NO2S.C3H9NO.2H2/c1-17-11(16)9-4-2-5-10(8-9)14-12(18)13-6-3-7-15;1-12-9(11)7-3-2-4-8(5-7)10-6-13;4-2-1-3-5;;/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,18);2-5H,1H3;5H,1-4H2;2*1H
InChIKeyNIJMPWUPOOTARS-UHFFFAOYSA-N
MW540.71 g/mol
LogP3.17
Rot. Bonds9

About 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen

3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen (PubChem CID 159789541) has the molecular formula C24H36N4O6S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen.

Molecular Properties

Compound Name3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen
PubChem CID159789541
Molecular FormulaC24H36N4O6S2
Molecular Weight540.71 g/mol
Exact Mass540.21
IUPAC Name3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen
SMILESCOC(=O)c1cccc(N=C=S)c1.COC(=O)c1cccc(NC(=S)NCCCO)c1.NCCCO.[H][H].[H][H]
InChIInChI=1S/C12H16N2O3S.C9H7NO2S.C3H9NO.2H2/c1-17-11(16)9-4-2-5-10(8-9)14-12(18)13-6-3-7-15;1-12-9(11)7-3-2-4-8(5-7)10-6-13;4-2-1-3-5;;/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,18);2-5H,1H3;5H,1-4H2;2*1H
InChIKeyNIJMPWUPOOTARS-UHFFFAOYSA-N
XLogP3.17
TPSA155.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844

Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen?
The IUPAC name of 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen (CID 159789541) is 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen.
What is the SMILES notation for 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen?
The canonical SMILES for 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen is COC(=O)c1cccc(N=C=S)c1.COC(=O)c1cccc(NC(=S)NCCCO)c1.NCCCO.[H][H].[H][H].
What is the InChIKey of 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen?
The InChIKey is NIJMPWUPOOTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S.C9H7NO2S.C3H9NO.2H2/c1-17-11(16)9-4-2-5-10(8-9)14-12(18)13-6-3-7-15;1-12-9(11)7-3-2-4-8(5-7)10-6-13;4-2-1-3-5;;/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,18);2-5H,1H3;5H,1-4H2;2*1H.
What are the key properties of 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen?
3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen has a molecular weight of 540.71 g/mol, XLogP of 3.17, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen is sourced from PubChem (CID 159789541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).