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

C34H37N5OS2 — CID 45485991

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C34H37N5OS2/c35-33(41)37-25-13-12-16-28(23-25)40-22-11-4-2-1-3-10-21-36-34(42)38-26-19-20-32-30(24-26)29-17-8-9-18-31(29)39(32)27-14-6-5-7-15-27/h5-9,12-20,23-24H,1-4,10-11,21-22H2,(H3,35,37,41)(H2,36,38,42)
InChIKeyYXWYRBHTWGLMMM-UHFFFAOYSA-N
MW595.84 g/mol
LogP8.15
Rot. Bonds13

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

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea (PubChem CID 45485991) has the molecular formula C34H37N5OS2 and a molecular weight of 595.84 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea
PubChem CID45485991
Molecular FormulaC34H37N5OS2
Molecular Weight595.84 g/mol
Exact Mass595.24
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C34H37N5OS2/c35-33(41)37-25-13-12-16-28(23-25)40-22-11-4-2-1-3-10-21-36-34(42)38-26-19-20-32-30(24-26)29-17-8-9-18-31(29)39(32)27-14-6-5-7-15-27/h5-9,12-20,23-24H,1-4,10-11,21-22H2,(H3,35,37,41)(H2,36,38,42)
InChIKeyYXWYRBHTWGLMMM-UHFFFAOYSA-N
XLogP8.15
TPSA76.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 58.15
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-phenylcarbazol-3-yl)thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea (CID 45485991) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea is NC(=S)Nc1cccc(OCCCCCCCCNC(=S)Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea?
The InChIKey is YXWYRBHTWGLMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5OS2/c35-33(41)37-25-13-12-16-28(23-25)40-22-11-4-2-1-3-10-21-36-34(42)38-26-19-20-32-30(24-26)29-17-8-9-18-31(29)39(32)27-14-6-5-7-15-27/h5-9,12-20,23-24H,1-4,10-11,21-22H2,(H3,35,37,41)(H2,36,38,42).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(9-phenylcarbazol-3-yl)thiourea has a molecular weight of 595.84 g/mol, XLogP of 8.15, 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-phenylcarbazol-3-yl)thiourea is sourced from PubChem (CID 45485991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).