1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea

C19H21BrN4O2S2 — CID 91033906

IUPAC1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O2S2/c20-14-8-10-15(11-9-14)22-19(27)21-12-4-1-5-13-26-17-7-3-2-6-16(17)23-18(25)24-28/h2-3,6-11H,1,4-5,12-13H2,(H,23,25)(H2,21,22,27)
InChIKeyGPQLUQSFQKXKDU-UHFFFAOYSA-N
MW481.44 g/mol
LogP5.25
Rot. Bonds9

About 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea

1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea (PubChem CID 91033906) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea.

Molecular Properties

Compound Name1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
PubChem CID91033906
Molecular FormulaC19H21BrN4O2S2
Molecular Weight481.44 g/mol
Exact Mass480.03
IUPAC Name1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O2S2/c20-14-8-10-15(11-9-14)22-19(27)21-12-4-1-5-13-26-17-7-3-2-6-16(17)23-18(25)24-28/h2-3,6-11H,1,4-5,12-13H2,(H,23,25)(H2,21,22,27)
InChIKeyGPQLUQSFQKXKDU-UHFFFAOYSA-N
XLogP5.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 91238551
1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
CID 90767074
1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 90834146
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
CID 10346407
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea?
The IUPAC name of 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea (CID 91033906) is 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea.
What is the SMILES notation for 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea?
The canonical SMILES for 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea is O=C(N=S)Nc1ccccc1OCCCCCNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea?
The InChIKey is GPQLUQSFQKXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c20-14-8-10-15(11-9-14)22-19(27)21-12-4-1-5-13-26-17-7-3-2-6-16(17)23-18(25)24-28/h2-3,6-11H,1,4-5,12-13H2,(H,23,25)(H2,21,22,27).
What are the key properties of 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea?
1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea has a molecular weight of 481.44 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea is sourced from PubChem (CID 91033906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).