1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea

C13H18BrN3OS — CID 139349783

IUPAC1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CC(C)(C)c1cccc(Br)c1)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-13(2,9-5-4-6-10(14)7-9)8-11(18)16-17(3)12(15)19/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyULVOFLMGMOIFQI-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.32
Rot. Bonds3

About 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea

1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea (PubChem CID 139349783) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea
PubChem CID139349783
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CC(C)(C)c1cccc(Br)c1)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-13(2,9-5-4-6-10(14)7-9)8-11(18)16-17(3)12(15)19/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyULVOFLMGMOIFQI-UHFFFAOYSA-N
XLogP2.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
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-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
3-bromo-N-[2-(3-bromophenyl)-2-methylpropyl]thiophene-2-carboxamide
CID 60621665
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
2-[2-(3-bromophenyl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
CID 111096283
3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide
CID 178023092
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea?
The IUPAC name of 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea (CID 139349783) is 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea?
The canonical SMILES for 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea is CN(NC(=O)CC(C)(C)c1cccc(Br)c1)C(N)=S.
What is the InChIKey of 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea?
The InChIKey is ULVOFLMGMOIFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-13(2,9-5-4-6-10(14)7-9)8-11(18)16-17(3)12(15)19/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea?
1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea has a molecular weight of 344.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-3-methylbutanoyl]amino]-1-methylthiourea is sourced from PubChem (CID 139349783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).