1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea

C13H19BrN2S — CID 115570961

IUPAC1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
SMILESCCCCNC(=S)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyMDMBJNJCJNWCKI-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.56
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea

1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea (PubChem CID 115570961) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
PubChem CID115570961
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
SMILESCCCCNC(=S)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyMDMBJNJCJNWCKI-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
CID 115590143
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
1,1-dibenzyl-3-butylthiourea
CID 3522415
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
3-butyl-1-methyl-1-phenylthiourea
CID 23446602

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea (CID 115570961) is 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea is CCCCNC(=S)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea?
The InChIKey is MDMBJNJCJNWCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,15,17).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea?
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea has a molecular weight of 315.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea is sourced from PubChem (CID 115570961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).