1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea

C13H21N3OS — CID 61127673

IUPAC1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea
SMILESNC(=S)CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21N3OS/c14-11(18)7-15-12(17)16-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H2,14,18)(H2,15,16,17)
InChIKeyAVXFFVHKIFOXNG-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.54
Rot. Bonds3

About 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea

1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea (PubChem CID 61127673) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea
PubChem CID61127673
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea
SMILESNC(=S)CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21N3OS/c14-11(18)7-15-12(17)16-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H2,14,18)(H2,15,16,17)
InChIKeyAVXFFVHKIFOXNG-UHFFFAOYSA-N
XLogP1.54
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)adamantane-1-carboxamide
CID 61126891
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
1-(1-adamantyl)-3-[2-(2-aminoethoxy)ethyl]urea
CID 63766148
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974857
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
1-(1-adamantyl)-3-hexylurea
CID 102308549
1-(1-adamantyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 63261849
1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea
CID 28786562
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea (CID 61127673) is 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea is NC(=S)CNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea?
The InChIKey is AVXFFVHKIFOXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c14-11(18)7-15-12(17)16-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea?
1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea has a molecular weight of 267.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea is sourced from PubChem (CID 61127673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).