1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea

C35H39N5OS2 — CID 45485992

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea
SMILESCc1ccc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)cc1
InChIInChI=1S/C35H39N5OS2/c1-25-15-18-28(19-16-25)40-32-14-7-6-13-30(32)31-24-27(17-20-33(31)40)39-35(43)37-21-8-4-2-3-5-9-22-41-29-12-10-11-26(23-29)38-34(36)42/h6-7,10-20,23-24H,2-5,8-9,21-22H2,1H3,(H3,36,38,42)(H2,37,39,43)
InChIKeyIVJQTHAPWXWSIO-UHFFFAOYSA-N
MW609.87 g/mol
LogP8.45
Rot. Bonds13

About 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea (PubChem CID 45485992) has the molecular formula C35H39N5OS2 and a molecular weight of 609.87 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea
PubChem CID45485992
Molecular FormulaC35H39N5OS2
Molecular Weight609.87 g/mol
Exact Mass609.26
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea
SMILESCc1ccc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)cc1
InChIInChI=1S/C35H39N5OS2/c1-25-15-18-28(19-16-25)40-32-14-7-6-13-30(32)31-24-27(17-20-33(31)40)39-35(43)37-21-8-4-2-3-5-9-22-41-29-12-10-11-26(23-29)38-34(36)42/h6-7,10-20,23-24H,2-5,8-9,21-22H2,1H3,(H3,36,38,42)(H2,37,39,43)
InChIKeyIVJQTHAPWXWSIO-UHFFFAOYSA-N
XLogP8.45
TPSA76.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.87
LogP ≤ 58.45
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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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea (CID 45485992) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea is Cc1ccc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)cc1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea?
The InChIKey is IVJQTHAPWXWSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5OS2/c1-25-15-18-28(19-16-25)40-32-14-7-6-13-30(32)31-24-27(17-20-33(31)40)39-35(43)37-21-8-4-2-3-5-9-22-41-29-12-10-11-26(23-29)38-34(36)42/h6-7,10-20,23-24H,2-5,8-9,21-22H2,1H3,(H3,36,38,42)(H2,37,39,43).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(4-methylphenyl)carbazol-3-yl]thiourea has a molecular weight of 609.87 g/mol, XLogP of 8.45, 13 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-(4-methylphenyl)carbazol-3-yl]thiourea is sourced from PubChem (CID 45485992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).