1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea

C18H20Cl2N2O3S — CID 21057627

IUPAC1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C18H20Cl2N2O3S/c1-9(2)22-18(26)21-8-11-12(19)7-6-10(16(11)20)17(25)15-13(23)4-3-5-14(15)24/h6-7,9,25H,3-5,8H2,1-2H3,(H2,21,22,26)
InChIKeyCRWHZVIEKSMXFD-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.96
Rot. Bonds4

About 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea

1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea (PubChem CID 21057627) has the molecular formula C18H20Cl2N2O3S and a molecular weight of 415.34 g/mol. Its IUPAC name is 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
PubChem CID21057627
Molecular FormulaC18H20Cl2N2O3S
Molecular Weight415.34 g/mol
Exact Mass414.06
IUPAC Name1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C18H20Cl2N2O3S/c1-9(2)22-18(26)21-8-11-12(19)7-6-10(16(11)20)17(25)15-13(23)4-3-5-14(15)24/h6-7,9,25H,3-5,8H2,1-2H3,(H2,21,22,26)
InChIKeyCRWHZVIEKSMXFD-UHFFFAOYSA-N
XLogP3.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea (CID 21057627) is 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl.
What is the InChIKey of 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea?
The InChIKey is CRWHZVIEKSMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3S/c1-9(2)22-18(26)21-8-11-12(19)7-6-10(16(11)20)17(25)15-13(23)4-3-5-14(15)24/h6-7,9,25H,3-5,8H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea?
1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea has a molecular weight of 415.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 21057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).