1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea

C35H39N5OS2 — CID 45485989

IUPAC1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3Cc2ccccc2)c1
InChIInChI=1S/C35H39N5OS2/c36-34(42)38-27-15-12-16-29(23-27)41-22-11-4-2-1-3-10-21-37-35(43)39-28-19-20-33-31(24-28)30-17-8-9-18-32(30)40(33)25-26-13-6-5-7-14-26/h5-9,12-20,23-24H,1-4,10-11,21-22,25H2,(H3,36,38,42)(H2,37,39,43)
InChIKeyDZEXTDKADQFEDL-UHFFFAOYSA-N
MW609.87 g/mol
LogP8.20
Rot. Bonds14

About 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea

1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea (PubChem CID 45485989) has the molecular formula C35H39N5OS2 and a molecular weight of 609.87 g/mol. Its IUPAC name is 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea.

Molecular Properties

Compound Name1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea
PubChem CID45485989
Molecular FormulaC35H39N5OS2
Molecular Weight609.87 g/mol
Exact Mass609.26
IUPAC Name1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3Cc2ccccc2)c1
InChIInChI=1S/C35H39N5OS2/c36-34(42)38-27-15-12-16-29(23-27)41-22-11-4-2-1-3-10-21-37-35(43)39-28-19-20-33-31(24-28)30-17-8-9-18-32(30)40(33)25-26-13-6-5-7-14-26/h5-9,12-20,23-24H,1-4,10-11,21-22,25H2,(H3,36,38,42)(H2,37,39,43)
InChIKeyDZEXTDKADQFEDL-UHFFFAOYSA-N
XLogP8.20
TPSA76.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.87
LogP ≤ 58.20
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-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea?
The IUPAC name of 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea (CID 45485989) is 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea.
What is the SMILES notation for 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea?
The canonical SMILES for 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea is NC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3Cc2ccccc2)c1.
What is the InChIKey of 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea?
The InChIKey is DZEXTDKADQFEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5OS2/c36-34(42)38-27-15-12-16-29(23-27)41-22-11-4-2-1-3-10-21-37-35(43)39-28-19-20-33-31(24-28)30-17-8-9-18-32(30)40(33)25-26-13-6-5-7-14-26/h5-9,12-20,23-24H,1-4,10-11,21-22,25H2,(H3,36,38,42)(H2,37,39,43).
What are the key properties of 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea?
1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea has a molecular weight of 609.87 g/mol, XLogP of 8.20, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzylcarbazol-3-yl)-3-[8-[3-(carbamothioylamino)phenoxy]octyl]thiourea is sourced from PubChem (CID 45485989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).