1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea

C15H21N3S2 — CID 3003031

IUPAC1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)
InChIKeyYVDWMGNODCFVJL-UHFFFAOYSA-N
MW307.49 g/mol
LogP3.65
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea

1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3003031) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3003031
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Name1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)
InChIKeyYVDWMGNODCFVJL-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea (CID 3003031) is 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea is S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is YVDWMGNODCFVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19).
What are the key properties of 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 307.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3003031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).