methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate

C18H26Cl2N4O2S — CID 54079841

IUPACmethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate
SMILESCCCCN(CCCC)C(=O)N=C(NC(=O)Nc1ccc(Cl)c(Cl)c1)SC
InChIInChI=1S/C18H26Cl2N4O2S/c1-4-6-10-24(11-7-5-2)18(26)23-17(27-3)22-16(25)21-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26)
InChIKeyMMHXSCGZIULCJE-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.86
Rot. Bonds7

About methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate

methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate (PubChem CID 54079841) has the molecular formula C18H26Cl2N4O2S and a molecular weight of 433.41 g/mol. Its IUPAC name is methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate
PubChem CID54079841
Molecular FormulaC18H26Cl2N4O2S
Molecular Weight433.41 g/mol
Exact Mass432.12
IUPAC Namemethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate
SMILESCCCCN(CCCC)C(=O)N=C(NC(=O)Nc1ccc(Cl)c(Cl)c1)SC
InChIInChI=1S/C18H26Cl2N4O2S/c1-4-6-10-24(11-7-5-2)18(26)23-17(27-3)22-16(25)21-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26)
InChIKeyMMHXSCGZIULCJE-UHFFFAOYSA-N
XLogP5.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
S-methyl N-(3,4-dichlorophenyl)carbamothioate
CID 23273770
methyl N-(3,4-dichlorophenyl)-N'-ethylcarbamimidothioate
CID 53364325
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(1-aminohexan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 80697374
2-chloro-4-(dibutylcarbamoylamino)benzenesulfonyl chloride
CID 45156372
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709

Frequently Asked Questions

What is the IUPAC name of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate?
The IUPAC name of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate (CID 54079841) is methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate?
The canonical SMILES for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate is CCCCN(CCCC)C(=O)N=C(NC(=O)Nc1ccc(Cl)c(Cl)c1)SC.
What is the InChIKey of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate?
The InChIKey is MMHXSCGZIULCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O2S/c1-4-6-10-24(11-7-5-2)18(26)23-17(27-3)22-16(25)21-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26).
What are the key properties of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate?
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate has a molecular weight of 433.41 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate is sourced from PubChem (CID 54079841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).