sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate

C27H18NNaS2 — CID 172839422

IUPACsodium N,N-bis(9H-fluoren-1-yl)carbamodithioate
SMILESS=C([S-])N(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2.[Na+]
InChIInChI=1S/C27H19NS2.Na/c29-27(30)28(25-13-5-11-21-19-9-3-1-7-17(19)15-23(21)25)26-14-6-12-22-20-10-4-2-8-18(20)16-24(22)26;/h1-14H,15-16H2,(H,29,30);/q;+1/p-1
InChIKeyWPCDXVUFUCYHAM-UHFFFAOYSA-M
MW443.57 g/mol
LogP3.80
Rot. Bonds2

About sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate

sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate (PubChem CID 172839422) has the molecular formula C27H18NNaS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate.

Molecular Properties

Compound Namesodium N,N-bis(9H-fluoren-1-yl)carbamodithioate
PubChem CID172839422
Molecular FormulaC27H18NNaS2
Molecular Weight443.57 g/mol
Exact Mass443.08
IUPAC Namesodium N,N-bis(9H-fluoren-1-yl)carbamodithioate
SMILESS=C([S-])N(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2.[Na+]
InChIInChI=1S/C27H19NS2.Na/c29-27(30)28(25-13-5-11-21-19-9-3-1-7-17(19)15-23(21)25)26-14-6-12-22-20-10-4-2-8-18(20)16-24(22)26;/h1-14H,15-16H2,(H,29,30);/q;+1/p-1
InChIKeyWPCDXVUFUCYHAM-UHFFFAOYSA-M
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-carbamimidoyl-1-(9H-fluoren-1-yl)guanidine
CID 151786847
1-[2,3,4,5,6-pentakis(9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308542
CID 123562270
CID 123562270
9H-fluorene-1-carboxamide
CID 18474131
N,N-didecyl-9H-fluoren-1-amine
CID 151349271
N-(9H-fluoren-1-yl)-N-tetradecyl-9H-fluoren-1-amine
CID 150228680
Fluorenylsilane
CID 22104606
bis(9H-fluoren-1-yl)mercury
CID 154196677
N-(9H-fluoren-1-yl)-N-propylprop-2-enamide
CID 150861275
(2S)-2-[ethyl(9H-fluoren-1-yl)amino]-3-hydroxypropanoic acid
CID 151202956
acetic acid;1-(9H-fluoren-1-yloxy)-9H-fluorene
CID 162313144

Frequently Asked Questions

What is the IUPAC name of sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate?
The IUPAC name of sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate (CID 172839422) is sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate.
What is the SMILES notation for sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate?
The canonical SMILES for sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate is S=C([S-])N(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2.[Na+].
What is the InChIKey of sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate?
The InChIKey is WPCDXVUFUCYHAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H19NS2.Na/c29-27(30)28(25-13-5-11-21-19-9-3-1-7-17(19)15-23(21)25)26-14-6-12-22-20-10-4-2-8-18(20)16-24(22)26;/h1-14H,15-16H2,(H,29,30);/q;+1/p-1.
What are the key properties of sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate?
sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate has a molecular weight of 443.57 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-bis(9H-fluoren-1-yl)carbamodithioate is sourced from PubChem (CID 172839422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).