1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea

C14H20BrN3O2S — CID 9220400

IUPAC1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)COc1cccc(Br)c1
InChIInChI=1S/C14H20BrN3O2S/c1-2-3-4-8-16-14(21)18-17-13(19)10-20-12-7-5-6-11(15)9-12/h5-7,9H,2-4,8,10H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyDDULKTWTOHWWRR-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.51
Rot. Bonds7

About 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea

1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea (PubChem CID 9220400) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
PubChem CID9220400
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)COc1cccc(Br)c1
InChIInChI=1S/C14H20BrN3O2S/c1-2-3-4-8-16-14(21)18-17-13(19)10-20-12-7-5-6-11(15)9-12/h5-7,9H,2-4,8,10H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyDDULKTWTOHWWRR-UHFFFAOYSA-N
XLogP2.51
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236
N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
CID 9220419
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
2-(3-bromophenoxy)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502782
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
2-(3-bromophenoxy)-N-(4-butylphenyl)acetamide
CID 19171423
N-[2-[[2-(3-bromophenoxy)acetyl]amino]ethyl]-2-methylpropanamide
CID 30764659

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea (CID 9220400) is 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)COc1cccc(Br)c1.
What is the InChIKey of 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea?
The InChIKey is DDULKTWTOHWWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-2-3-4-8-16-14(21)18-17-13(19)10-20-12-7-5-6-11(15)9-12/h5-7,9H,2-4,8,10H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea?
1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea has a molecular weight of 374.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).