1-(1-adamantyl)-3-(3-aminopropyl)thiourea

C14H25N3S — CID 154406258

IUPAC1-(1-adamantyl)-3-(3-aminopropyl)thiourea
SMILESNCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25N3S/c15-2-1-3-16-13(18)17-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9,15H2,(H2,16,17,18)
InChIKeyFBCIGJIWIBJLIR-UHFFFAOYSA-N
MW267.44 g/mol
LogP1.77
Rot. Bonds4

About 1-(1-adamantyl)-3-(3-aminopropyl)thiourea

1-(1-adamantyl)-3-(3-aminopropyl)thiourea (PubChem CID 154406258) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-aminopropyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-aminopropyl)thiourea
PubChem CID154406258
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-(1-adamantyl)-3-(3-aminopropyl)thiourea
SMILESNCCCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25N3S/c15-2-1-3-16-13(18)17-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9,15H2,(H2,16,17,18)
InChIKeyFBCIGJIWIBJLIR-UHFFFAOYSA-N
XLogP1.77
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-aminopropyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(3-aminopropyl)thiourea (CID 154406258) is 1-(1-adamantyl)-3-(3-aminopropyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-aminopropyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-aminopropyl)thiourea is NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3-aminopropyl)thiourea?
The InChIKey is FBCIGJIWIBJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c15-2-1-3-16-13(18)17-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9,15H2,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-(3-aminopropyl)thiourea?
1-(1-adamantyl)-3-(3-aminopropyl)thiourea has a molecular weight of 267.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-aminopropyl)thiourea is sourced from PubChem (CID 154406258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).