1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea

C21H27BrN4OS2 — CID 25126334

IUPAC1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCNC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BrN4OS2/c22-16-9-11-17(12-10-16)26-21(29)24-13-4-2-1-3-5-14-27-19-8-6-7-18(15-19)25-20(23)28/h6-12,15H,1-5,13-14H2,(H3,23,25,28)(H2,24,26,29)
InChIKeyDBCXFEZYYFEULG-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.42
Rot. Bonds11

About 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea

1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea (PubChem CID 25126334) has the molecular formula C21H27BrN4OS2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
PubChem CID25126334
Molecular FormulaC21H27BrN4OS2
Molecular Weight495.51 g/mol
Exact Mass494.08
IUPAC Name1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCNC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BrN4OS2/c22-16-9-11-17(12-10-16)26-21(29)24-13-4-2-1-3-5-14-27-19-8-6-7-18(15-19)25-20(23)28/h6-12,15H,1-5,13-14H2,(H3,23,25,28)(H2,24,26,29)
InChIKeyDBCXFEZYYFEULG-UHFFFAOYSA-N
XLogP5.42
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
CID 25128278
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
CID 45485990
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea (CID 25126334) is 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea is NC(=S)Nc1cccc(OCCCCCCCNC(=S)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea?
The InChIKey is DBCXFEZYYFEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4OS2/c22-16-9-11-17(12-10-16)26-21(29)24-13-4-2-1-3-5-14-27-19-8-6-7-18(15-19)25-20(23)28/h6-12,15H,1-5,13-14H2,(H3,23,25,28)(H2,24,26,29).
What are the key properties of 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea?
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea has a molecular weight of 495.51 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea is sourced from PubChem (CID 25126334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).