1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea

C12H15Cl2N3OS — CID 54991673

IUPAC1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H15Cl2N3OS/c1-7(11(15)19)6-17(2)12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyRYTLARRDHNOUQH-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea

1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea (PubChem CID 54991673) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
PubChem CID54991673
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H15Cl2N3OS/c1-7(11(15)19)6-17(2)12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyRYTLARRDHNOUQH-UHFFFAOYSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
3-(3,4-dichlorophenyl)-1-(2-hydroxypropyl)-1-propylurea
CID 20788075
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 24528585
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea (CID 54991673) is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea is CC(CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S.
What is the InChIKey of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The InChIKey is RYTLARRDHNOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-7(11(15)19)6-17(2)12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea has a molecular weight of 320.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 54991673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).