1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea

C13H19N3O2S — CID 63223281

IUPAC1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)C(C)CC(N)=S)c1
InChIInChI=1S/C13H19N3O2S/c1-9(7-12(14)19)16(2)13(17)15-10-5-4-6-11(8-10)18-3/h4-6,8-9H,7H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyJTUFOXQXHHPZRB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.22
Rot. Bonds5

About 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea

1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 63223281) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea
PubChem CID63223281
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)C(C)CC(N)=S)c1
InChIInChI=1S/C13H19N3O2S/c1-9(7-12(14)19)16(2)13(17)15-10-5-4-6-11(8-10)18-3/h4-6,8-9H,7H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyJTUFOXQXHHPZRB-UHFFFAOYSA-N
XLogP2.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methylpropyl)-3-(3-methoxyphenyl)-1-methylurea
CID 54992248
4-amino-N-(3-methoxyphenyl)-4-sulfanylidenebutanamide
CID 94264248
3-[3-[1-(ethylamino)ethyl]phenyl]-1-(1-methoxypropan-2-yl)-1-methylurea
CID 61455487
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
N-(3-methoxyphenyl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463325
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096298
2-amino-2-ethyl-N-(3-methoxyphenyl)butanamide
CID 79809500
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
N'-butan-2-yl-N-(3-methoxyphenyl)oxamide
CID 44999404

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea (CID 63223281) is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)C(C)CC(N)=S)c1.
What is the InChIKey of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea?
The InChIKey is JTUFOXQXHHPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9(7-12(14)19)16(2)13(17)15-10-5-4-6-11(8-10)18-3/h4-6,8-9H,7H2,1-3H3,(H2,14,19)(H,15,17).
What are the key properties of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea?
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 281.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 63223281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).