butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid

C14H23N2O3PS — CID 88820205

IUPACbutan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C14H23N2O3PS/c1-4-11(3)19-20(17,18)13(5-2)16-14(21)15-12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3,(H,17,18)(H2,15,16,21)
InChIKeyMDUYGWJCTAALJN-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.71
Rot. Bonds7

About butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid

butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid (PubChem CID 88820205) has the molecular formula C14H23N2O3PS and a molecular weight of 330.39 g/mol. Its IUPAC name is butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
PubChem CID88820205
Molecular FormulaC14H23N2O3PS
Molecular Weight330.39 g/mol
Exact Mass330.12
IUPAC Namebutan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C14H23N2O3PS/c1-4-11(3)19-20(17,18)13(5-2)16-14(21)15-12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3,(H,17,18)(H2,15,16,21)
InChIKeyMDUYGWJCTAALJN-UHFFFAOYSA-N
XLogP3.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
CID 2784033
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
CID 146012586
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid (CID 88820205) is butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid is CCC(C)OP(=O)(O)C(CC)NC(=S)Nc1ccccc1.
What is the InChIKey of butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid?
The InChIKey is MDUYGWJCTAALJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O3PS/c1-4-11(3)19-20(17,18)13(5-2)16-14(21)15-12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3,(H,17,18)(H2,15,16,21).
What are the key properties of butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid?
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid has a molecular weight of 330.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid is sourced from PubChem (CID 88820205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).