(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea

C12H16Cl2N4S — CID 15068523

IUPAC(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea
SMILESCCCCNC(=S)/N=C(\N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N4S/c1-2-3-6-16-12(19)18-11(15)17-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H4,15,16,17,18,19)
InChIKeyXIMYQRFXIWQNMC-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.39
Rot. Bonds4

About (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea

(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea (PubChem CID 15068523) has the molecular formula C12H16Cl2N4S and a molecular weight of 319.26 g/mol. Its IUPAC name is (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea.

Molecular Properties

Compound Name(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea
PubChem CID15068523
Molecular FormulaC12H16Cl2N4S
Molecular Weight319.26 g/mol
Exact Mass318.05
IUPAC Name(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea
SMILESCCCCNC(=S)/N=C(\N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N4S/c1-2-3-6-16-12(19)18-11(15)17-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H4,15,16,17,18,19)
InChIKeyXIMYQRFXIWQNMC-UHFFFAOYSA-N
XLogP3.39
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea
CID 2825029
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate
CID 177482985
methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate
CID 177391347
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
1-[amino-(3,4-dichloroanilino)methylidene]-3-propan-2-ylthiourea;but-2-enedioic acid
CID 2825028
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-N-butyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051224
4-N-butyl-2-N-(3,4-dichlorophenyl)pyridine-2,4-dicarboxamide
CID 109079353
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea?
The IUPAC name of (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea (CID 15068523) is (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea.
What is the SMILES notation for (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea?
The canonical SMILES for (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea is CCCCNC(=S)/N=C(\N)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea?
The InChIKey is XIMYQRFXIWQNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4S/c1-2-3-6-16-12(19)18-11(15)17-8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6H2,1H3,(H4,15,16,17,18,19).
What are the key properties of (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea?
(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea has a molecular weight of 319.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea is sourced from PubChem (CID 15068523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).