1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea

C11H16N2O2S — CID 5081972

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
SMILESCC(CO)(CO)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
InChIKeyMBPTUJWTWTZLRI-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.72
Rot. Bonds4

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea (PubChem CID 5081972) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
PubChem CID5081972
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
SMILESCC(CO)(CO)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
InChIKeyMBPTUJWTWTZLRI-UHFFFAOYSA-N
XLogP0.72
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
2-methyl-2-(phenylcarbamothioylamino)propanamide
CID 116508120
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
CID 134276561
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-(methylamino)-3-phenylthiourea
CID 13456646
1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
CID 722049
1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea
CID 114941586
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
2-anilino-2-methylpentan-1-ol
CID 61046243
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea (CID 5081972) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea is CC(CO)(CO)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea?
The InChIKey is MBPTUJWTWTZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea has a molecular weight of 240.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea is sourced from PubChem (CID 5081972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).