1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

C16H23BrFN3OS — CID 9328339

IUPAC1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H23BrFN3OS/c1-3-4-5-6-11(2)10-19-16(23)21-20-15(22)13-9-12(18)7-8-14(13)17/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-/m0/s1
InChIKeyXHDNARNCHAQWLM-NSHDSACASA-N
MW404.35 g/mol
LogP3.91
Rot. Bonds7

About 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (PubChem CID 9328339) has the molecular formula C16H23BrFN3OS and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
PubChem CID9328339
Molecular FormulaC16H23BrFN3OS
Molecular Weight404.35 g/mol
Exact Mass403.07
IUPAC Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H23BrFN3OS/c1-3-4-5-6-11(2)10-19-16(23)21-20-15(22)13-9-12(18)7-8-14(13)17/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-/m0/s1
InChIKeyXHDNARNCHAQWLM-NSHDSACASA-N
XLogP3.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
CID 167421120
1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9327864
N-(3-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 119997831
1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
CID 9327938
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
2-bromo-N-[2-(dimethylamino)propyl]-5-fluorobenzamide
CID 60748378
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
2-bromo-N-[2-(2-bromoethyl)pentyl]-5-fluorobenzamide
CID 114145829
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
2-bromo-N-[(2R)-2-(ethylamino)propyl]-5-fluorobenzamide;hydrochloride
CID 120651990

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (CID 9328339) is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The canonical SMILES for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is CCCCC[C@H](C)CNC(=S)NNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The InChIKey is XHDNARNCHAQWLM-NSHDSACASA-N. The full InChI is InChI=1S/C16H23BrFN3OS/c1-3-4-5-6-11(2)10-19-16(23)21-20-15(22)13-9-12(18)7-8-14(13)17/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-/m0/s1.
What are the key properties of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea has a molecular weight of 404.35 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is sourced from PubChem (CID 9328339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).