bis(2-adamantyl)carbamothioic S-acid

C21H31NOS — CID 87475779

IUPACbis(2-adamantyl)carbamothioic S-acid
SMILESO=C(S)N(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31NOS/c23-21(24)22(19-15-3-11-1-12(5-15)6-16(19)4-11)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,24)
InChIKeyYEWKMSSVMROXFK-UHFFFAOYSA-N
MW345.55 g/mol
LogP4.99
Rot. Bonds2

About bis(2-adamantyl)carbamothioic S-acid

bis(2-adamantyl)carbamothioic S-acid (PubChem CID 87475779) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is bis(2-adamantyl)carbamothioic S-acid.

Molecular Properties

Compound Namebis(2-adamantyl)carbamothioic S-acid
PubChem CID87475779
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Namebis(2-adamantyl)carbamothioic S-acid
SMILESO=C(S)N(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31NOS/c23-21(24)22(19-15-3-11-1-12(5-15)6-16(19)4-11)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,24)
InChIKeyYEWKMSSVMROXFK-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-adamantyl)carbamothioic S-acid?
The IUPAC name of bis(2-adamantyl)carbamothioic S-acid (CID 87475779) is bis(2-adamantyl)carbamothioic S-acid.
What is the SMILES notation for bis(2-adamantyl)carbamothioic S-acid?
The canonical SMILES for bis(2-adamantyl)carbamothioic S-acid is O=C(S)N(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-adamantyl)carbamothioic S-acid?
The InChIKey is YEWKMSSVMROXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c23-21(24)22(19-15-3-11-1-12(5-15)6-16(19)4-11)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,24).
What are the key properties of bis(2-adamantyl)carbamothioic S-acid?
bis(2-adamantyl)carbamothioic S-acid has a molecular weight of 345.55 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-adamantyl)carbamothioic S-acid is sourced from PubChem (CID 87475779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).