1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea

C11H14Cl2N4S — CID 2825029

IUPAC1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N4S/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyLMGPKHNYVJMYNX-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.00
Rot. Bonds2

About 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea

1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea (PubChem CID 2825029) has the molecular formula C11H14Cl2N4S and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea
PubChem CID2825029
Molecular FormulaC11H14Cl2N4S
Molecular Weight305.23 g/mol
Exact Mass304.03
IUPAC Name1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N4S/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyLMGPKHNYVJMYNX-UHFFFAOYSA-N
XLogP3.00
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea?
The IUPAC name of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea (CID 2825029) is 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea is CC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea?
The InChIKey is LMGPKHNYVJMYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4S/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea?
1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea has a molecular weight of 305.23 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea is sourced from PubChem (CID 2825029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).