1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea

C19H25BrN4O3S2 — CID 135656185

IUPAC1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea
SMILESCC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)C1N(O)C(=O)NC1CCCCC1
InChIInChI=1S/C19H25BrN4O3S2/c1-19(2)16(24(27)17(26)22-14-6-4-3-5-7-14)23(18(28)29-19)21-11-12-10-13(20)8-9-15(12)25/h8-11,14,16,25,27H,3-7H2,1-2H3,(H,22,26)/b21-11+
InChIKeyHHXFEMQMZNHNNK-SRZZPIQSSA-N
MW501.47 g/mol
LogP4.66
Rot. Bonds4

About 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea

1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea (PubChem CID 135656185) has the molecular formula C19H25BrN4O3S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea
PubChem CID135656185
Molecular FormulaC19H25BrN4O3S2
Molecular Weight501.47 g/mol
Exact Mass500.06
IUPAC Name1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea
SMILESCC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)C1N(O)C(=O)NC1CCCCC1
InChIInChI=1S/C19H25BrN4O3S2/c1-19(2)16(24(27)17(26)22-14-6-4-3-5-7-14)23(18(28)29-19)21-11-12-10-13(20)8-9-15(12)25/h8-11,14,16,25,27H,3-7H2,1-2H3,(H,22,26)/b21-11+
InChIKeyHHXFEMQMZNHNNK-SRZZPIQSSA-N
XLogP4.66
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea?
The IUPAC name of 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea (CID 135656185) is 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea.
What is the SMILES notation for 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea?
The canonical SMILES for 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea is CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)C1N(O)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea?
The InChIKey is HHXFEMQMZNHNNK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H25BrN4O3S2/c1-19(2)16(24(27)17(26)22-14-6-4-3-5-7-14)23(18(28)29-19)21-11-12-10-13(20)8-9-15(12)25/h8-11,14,16,25,27H,3-7H2,1-2H3,(H,22,26)/b21-11+.
What are the key properties of 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea?
1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea has a molecular weight of 501.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea is sourced from PubChem (CID 135656185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).