1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid

C15H18Cl2N4O4S — CID 2825028

IUPAC1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid
SMILESCC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14Cl2N4S.C4H4O4/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7;5-3(6)1-2-4(7)8/h3-6H,1-2H3,(H4,14,15,16,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyKQKOXMKFKOJGEA-UHFFFAOYSA-N
MW421.31 g/mol
LogP2.71
Rot. Bonds4

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

1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid (PubChem CID 2825028) has the molecular formula C15H18Cl2N4O4S and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid.

Molecular Properties

Compound Name1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid
PubChem CID2825028
Molecular FormulaC15H18Cl2N4O4S
Molecular Weight421.31 g/mol
Exact Mass420.04
IUPAC Name1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid
SMILESCC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14Cl2N4S.C4H4O4/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7;5-3(6)1-2-4(7)8/h3-6H,1-2H3,(H4,14,15,16,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyKQKOXMKFKOJGEA-UHFFFAOYSA-N
XLogP2.71
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea
CID 2825029
(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea
CID 15068523
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea
CID 110190467
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
(2E)-2-amino-N-(3,4-dichlorophenyl)-2-hydroxyiminoacetamide
CID 53274929
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
(3S)-3-N-(3,4-dichlorophenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 51941064
1-[amino(phenyl)methylidene]-3-(3,4-dichlorophenyl)urea
CID 125466393
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid?
The IUPAC name of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid (CID 2825028) is 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid.
What is the SMILES notation for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid?
The canonical SMILES for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid is CC(C)NC(=S)N=C(N)Nc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid?
The InChIKey is KQKOXMKFKOJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4S.C4H4O4/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7;5-3(6)1-2-4(7)8/h3-6H,1-2H3,(H4,14,15,16,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid?
1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid has a molecular weight of 421.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid is sourced from PubChem (CID 2825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).