1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea

C16H24BrN3O2S — CID 9220419

IUPAC1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2S/c1-2-3-4-11-18-16(23)20-19-15(21)6-5-12-22-14-9-7-13(17)8-10-14/h7-10H,2-6,11-12H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyKTSHMHGXXYYFDW-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.29
Rot. Bonds9

About 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea

1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea (PubChem CID 9220419) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
PubChem CID9220419
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Name1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2S/c1-2-3-4-11-18-16(23)20-19-15(21)6-5-12-22-14-9-7-13(17)8-10-14/h7-10H,2-6,11-12H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyKTSHMHGXXYYFDW-UHFFFAOYSA-N
XLogP3.29
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.29
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-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
CID 9220400
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 40648111
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea
CID 7977503
N-[4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 29264757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea?
The IUPAC name of 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea (CID 9220419) is 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea.
What is the SMILES notation for 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea?
The canonical SMILES for 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea?
The InChIKey is KTSHMHGXXYYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-2-3-4-11-18-16(23)20-19-15(21)6-5-12-22-14-9-7-13(17)8-10-14/h7-10H,2-6,11-12H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea?
1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea has a molecular weight of 402.36 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea is sourced from PubChem (CID 9220419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).