1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea

C22H28Cl2N4OS2 — CID 25128278

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H28Cl2N4OS2/c23-16-10-11-20(19(24)14-16)28-22(31)26-12-5-3-1-2-4-6-13-29-18-9-7-8-17(15-18)27-21(25)30/h7-11,14-15H,1-6,12-13H2,(H3,25,27,30)(H2,26,28,31)
InChIKeyQMTAYCIUWRCLRI-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.35
Rot. Bonds12

About 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 25128278) has the molecular formula C22H28Cl2N4OS2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
PubChem CID25128278
Molecular FormulaC22H28Cl2N4OS2
Molecular Weight499.53 g/mol
Exact Mass498.11
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H28Cl2N4OS2/c23-16-10-11-20(19(24)14-16)28-22(31)26-12-5-3-1-2-4-6-13-29-18-9-7-8-17(15-18)27-21(25)30/h7-11,14-15H,1-6,12-13H2,(H3,25,27,30)(H2,26,28,31)
InChIKeyQMTAYCIUWRCLRI-UHFFFAOYSA-N
XLogP6.35
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.35
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-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
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-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
CID 45485990
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
(3-chlorophenyl)thiourea
CID 2734794
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
2,4-dichloro-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169954
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea (CID 25128278) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea is NC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is QMTAYCIUWRCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4OS2/c23-16-10-11-20(19(24)14-16)28-22(31)26-12-5-3-1-2-4-6-13-29-18-9-7-8-17(15-18)27-21(25)30/h7-11,14-15H,1-6,12-13H2,(H3,25,27,30)(H2,26,28,31).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 499.53 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 25128278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).