1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

C12H16N2O3S2 — CID 7106340

IUPAC1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)Nc2ccc(O)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S2/c1-12(6-7-19(16,17)8-12)14-11(18)13-9-2-4-10(15)5-3-9/h2-5,15H,6-8H2,1H3,(H2,13,14,18)/t12-/m0/s1
InChIKeyREIAOXJGGCYICQ-LBPRGKRZSA-N
MW300.40 g/mol
LogP1.26
Rot. Bonds2

About 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7106340) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7106340
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)Nc2ccc(O)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S2/c1-12(6-7-19(16,17)8-12)14-11(18)13-9-2-4-10(15)5-3-9/h2-5,15H,6-8H2,1H3,(H2,13,14,18)/t12-/m0/s1
InChIKeyREIAOXJGGCYICQ-LBPRGKRZSA-N
XLogP1.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 102566823
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea
CID 7100843
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43828014
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 7106340) is 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is C[C@]1(NC(=S)Nc2ccc(O)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is REIAOXJGGCYICQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-12(6-7-19(16,17)8-12)14-11(18)13-9-2-4-10(15)5-3-9/h2-5,15H,6-8H2,1H3,(H2,13,14,18)/t12-/m0/s1.
What are the key properties of 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 300.40 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7106340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).