1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea

C19H22BrN3OS — CID 87759297

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea
SMILESCN(C)CCCNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C19H22BrN3OS/c1-22(2)9-3-8-21-19(24)23(25)16-5-7-18-14(12-16)10-13-11-15(20)4-6-17(13)18/h4-7,11-12,25H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyCVAMWOLQOWXBEH-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.33
Rot. Bonds5

About 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea

1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea (PubChem CID 87759297) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea
PubChem CID87759297
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea
SMILESCN(C)CCCNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C19H22BrN3OS/c1-22(2)9-3-8-21-19(24)23(25)16-5-7-18-14(12-16)10-13-11-15(20)4-6-17(13)18/h4-7,11-12,25H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyCVAMWOLQOWXBEH-UHFFFAOYSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea (CID 87759297) is 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea is CN(C)CCCNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea?
The InChIKey is CVAMWOLQOWXBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-22(2)9-3-8-21-19(24)23(25)16-5-7-18-14(12-16)10-13-11-15(20)4-6-17(13)18/h4-7,11-12,25H,3,8-10H2,1-2H3,(H,21,24).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea?
1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea has a molecular weight of 420.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-9H-fluoren-2-yl)-3-[3-(dimethylamino)propyl]-1-sulfanylurea is sourced from PubChem (CID 87759297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).