3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C19H20ClN5O3S2 — CID 2829498

IUPAC3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3S2/c1-19(2)15(25(28)17(27)22-14-10-8-12(20)9-11-14)24(18(29)30-19)23-16(26)21-13-6-4-3-5-7-13/h3-11,15,28H,1-2H3,(H,22,27)(H2,21,23,26)
InChIKeyNVTDQLVGOQJGLR-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.74
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 2829498) has the molecular formula C19H20ClN5O3S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID2829498
Molecular FormulaC19H20ClN5O3S2
Molecular Weight465.99 g/mol
Exact Mass465.07
IUPAC Name3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3S2/c1-19(2)15(25(28)17(27)22-14-10-8-12(20)9-11-14)24(18(29)30-19)23-16(26)21-13-6-4-3-5-7-13/h3-11,15,28H,1-2H3,(H,22,27)(H2,21,23,26)
InChIKeyNVTDQLVGOQJGLR-UHFFFAOYSA-N
XLogP4.74
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 2829498) is 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is NVTDQLVGOQJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S2/c1-19(2)15(25(28)17(27)22-14-10-8-12(20)9-11-14)24(18(29)30-19)23-16(26)21-13-6-4-3-5-7-13/h3-11,15,28H,1-2H3,(H,22,27)(H2,21,23,26).
What are the key properties of 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 465.99 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 2829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).