1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea

C12H17N3O2S2Si — CID 134966919

IUPAC1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
SMILESC[Si](O)(O)CCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C12H17N3O2S2Si/c1-20(16,17)8-2-7-13-12(19)15-11-5-3-10(4-6-11)14-9-18/h3-6,16-17H,2,7-8H2,1H3,(H2,13,15,19)
InChIKeyCCDSXGAFWFCHLN-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.15
Rot. Bonds6

About 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea

1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea (PubChem CID 134966919) has the molecular formula C12H17N3O2S2Si and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
PubChem CID134966919
Molecular FormulaC12H17N3O2S2Si
Molecular Weight327.51 g/mol
Exact Mass327.05
IUPAC Name1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
SMILESC[Si](O)(O)CCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C12H17N3O2S2Si/c1-20(16,17)8-2-7-13-12(19)15-11-5-3-10(4-6-11)14-9-18/h3-6,16-17H,2,7-8H2,1H3,(H2,13,15,19)
InChIKeyCCDSXGAFWFCHLN-UHFFFAOYSA-N
XLogP2.15
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-isothiocyanatophenyl)thiourea
CID 89375970
1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
CID 158562097
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
CID 145463609
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
CID 177044428
3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
CID 177044418
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547

Frequently Asked Questions

What is the IUPAC name of 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea?
The IUPAC name of 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea (CID 134966919) is 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea.
What is the SMILES notation for 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea?
The canonical SMILES for 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea is C[Si](O)(O)CCCNC(=S)Nc1ccc(N=C=S)cc1.
What is the InChIKey of 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea?
The InChIKey is CCDSXGAFWFCHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2Si/c1-20(16,17)8-2-7-13-12(19)15-11-5-3-10(4-6-11)14-9-18/h3-6,16-17H,2,7-8H2,1H3,(H2,13,15,19).
What are the key properties of 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea?
1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea has a molecular weight of 327.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea is sourced from PubChem (CID 134966919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).