1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea

C20H25BrN4OS2 — CID 25126667

IUPAC1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCNC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN4OS2/c21-15-8-10-16(11-9-15)25-20(28)23-12-3-1-2-4-13-26-18-7-5-6-17(14-18)24-19(22)27/h5-11,14H,1-4,12-13H2,(H3,22,24,27)(H2,23,25,28)
InChIKeyDSQWVCTXGRKEAR-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.03
Rot. Bonds10

About 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea

1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea (PubChem CID 25126667) has the molecular formula C20H25BrN4OS2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
PubChem CID25126667
Molecular FormulaC20H25BrN4OS2
Molecular Weight481.49 g/mol
Exact Mass480.07
IUPAC Name1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCNC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN4OS2/c21-15-8-10-16(11-9-15)25-20(28)23-12-3-1-2-4-13-26-18-7-5-6-17(14-18)24-19(22)27/h5-11,14H,1-4,12-13H2,(H3,22,24,27)(H2,23,25,28)
InChIKeyDSQWVCTXGRKEAR-UHFFFAOYSA-N
XLogP5.03
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.03
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'}

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Related Compounds

1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
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-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea (CID 25126667) is 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea is NC(=S)Nc1cccc(OCCCCCCNC(=S)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea?
The InChIKey is DSQWVCTXGRKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4OS2/c21-15-8-10-16(11-9-15)25-20(28)23-12-3-1-2-4-13-26-18-7-5-6-17(14-18)24-19(22)27/h5-11,14H,1-4,12-13H2,(H3,22,24,27)(H2,23,25,28).
What are the key properties of 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea?
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea has a molecular weight of 481.49 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea is sourced from PubChem (CID 25126667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).