3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea

C15H12Cl4N4S2 — CID 2370185

IUPAC3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
SMILESCN(NC(=S)Nc1ccc(Cl)cc1Cl)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl4N4S2/c1-23(15(25)21-13-5-3-9(17)7-11(13)19)22-14(24)20-12-4-2-8(16)6-10(12)18/h2-7H,1H3,(H,21,25)(H2,20,22,24)
InChIKeyZORQXWGOYVCUJC-UHFFFAOYSA-N
MW454.24 g/mol
LogP5.83
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea

3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea (PubChem CID 2370185) has the molecular formula C15H12Cl4N4S2 and a molecular weight of 454.24 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
PubChem CID2370185
Molecular FormulaC15H12Cl4N4S2
Molecular Weight454.24 g/mol
Exact Mass451.93
IUPAC Name3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
SMILESCN(NC(=S)Nc1ccc(Cl)cc1Cl)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl4N4S2/c1-23(15(25)21-13-5-3-9(17)7-11(13)19)22-14(24)20-12-4-2-8(16)6-10(12)18/h2-7H,1H3,(H,21,25)(H2,20,22,24)
InChIKeyZORQXWGOYVCUJC-UHFFFAOYSA-N
XLogP5.83
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
3-(2,4-dichlorophenyl)-1-methoxy-1-methylurea
CID 118985035
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
1-(2,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 4572948
1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea
CID 2806904
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
CID 19465039
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea (CID 2370185) is 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea is CN(NC(=S)Nc1ccc(Cl)cc1Cl)C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea?
The InChIKey is ZORQXWGOYVCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N4S2/c1-23(15(25)21-13-5-3-9(17)7-11(13)19)22-14(24)20-12-4-2-8(16)6-10(12)18/h2-7H,1H3,(H,21,25)(H2,20,22,24).
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea?
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea has a molecular weight of 454.24 g/mol, XLogP of 5.83, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea is sourced from PubChem (CID 2370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).