1-(1-adamantyl)-3-carbamothioylthiourea

C12H19N3S2 — CID 87474859

IUPAC1-(1-adamantyl)-3-carbamothioylthiourea
SMILESNC(=S)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19N3S2/c13-10(16)14-11(17)15-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H4,13,14,15,16,17)
InChIKeyOIPDYAYAVSCXIC-UHFFFAOYSA-N
MW269.44 g/mol
LogP1.66
Rot. Bonds1

About 1-(1-adamantyl)-3-carbamothioylthiourea

1-(1-adamantyl)-3-carbamothioylthiourea (PubChem CID 87474859) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-carbamothioylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-carbamothioylthiourea
PubChem CID87474859
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name1-(1-adamantyl)-3-carbamothioylthiourea
SMILESNC(=S)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19N3S2/c13-10(16)14-11(17)15-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H4,13,14,15,16,17)
InChIKeyOIPDYAYAVSCXIC-UHFFFAOYSA-N
XLogP1.66
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-carbamothioylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-carbamothioylthiourea (CID 87474859) is 1-(1-adamantyl)-3-carbamothioylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-carbamothioylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-carbamothioylthiourea is NC(=S)NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-carbamothioylthiourea?
The InChIKey is OIPDYAYAVSCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c13-10(16)14-11(17)15-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H4,13,14,15,16,17).
What are the key properties of 1-(1-adamantyl)-3-carbamothioylthiourea?
1-(1-adamantyl)-3-carbamothioylthiourea has a molecular weight of 269.44 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-carbamothioylthiourea is sourced from PubChem (CID 87474859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).