1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea

C36H41N5OS2 — CID 45485990

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3CCc2ccccc2)c1
InChIInChI=1S/C36H41N5OS2/c37-35(43)39-28-15-12-16-30(25-28)42-24-11-4-2-1-3-10-22-38-36(44)40-29-19-20-34-32(26-29)31-17-8-9-18-33(31)41(34)23-21-27-13-6-5-7-14-27/h5-9,12-20,25-26H,1-4,10-11,21-24H2,(H3,37,39,43)(H2,38,40,44)
InChIKeyLXGUTOSCZJGRGB-UHFFFAOYSA-N
MW623.89 g/mol
LogP8.40
Rot. Bonds15

About 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea (PubChem CID 45485990) has the molecular formula C36H41N5OS2 and a molecular weight of 623.89 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
PubChem CID45485990
Molecular FormulaC36H41N5OS2
Molecular Weight623.89 g/mol
Exact Mass623.28
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3CCc2ccccc2)c1
InChIInChI=1S/C36H41N5OS2/c37-35(43)39-28-15-12-16-30(25-28)42-24-11-4-2-1-3-10-22-38-36(44)40-29-19-20-34-32(26-29)31-17-8-9-18-33(31)41(34)23-21-27-13-6-5-7-14-27/h5-9,12-20,25-26H,1-4,10-11,21-24H2,(H3,37,39,43)(H2,38,40,44)
InChIKeyLXGUTOSCZJGRGB-UHFFFAOYSA-N
XLogP8.40
TPSA76.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 58.40
H-Bond Donors ≤ 54
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

[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
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1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
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CID 25128278
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CID 17094723
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea (CID 45485990) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea is NC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3CCc2ccccc2)c1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea?
The InChIKey is LXGUTOSCZJGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5OS2/c37-35(43)39-28-15-12-16-30(25-28)42-24-11-4-2-1-3-10-22-38-36(44)40-29-19-20-34-32(26-29)31-17-8-9-18-33(31)41(34)23-21-27-13-6-5-7-14-27/h5-9,12-20,25-26H,1-4,10-11,21-24H2,(H3,37,39,43)(H2,38,40,44).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea has a molecular weight of 623.89 g/mol, XLogP of 8.40, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea is sourced from PubChem (CID 45485990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).