1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea

C19H33N3S — CID 97019140

IUPAC1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea
SMILESC[C@H](NC(=S)NC1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H33N3S/c1-13(20-18(23)21-17-3-5-22(2)6-4-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-17H,3-12H2,1-2H3,(H2,20,21,23)/t13-,14?,15?,16?,19?/m0/s1
InChIKeyDVOIRFWKDLJNMH-IWUURBKTSA-N
MW335.56 g/mol
LogP3.15
Rot. Bonds3

About 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea

1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea (PubChem CID 97019140) has the molecular formula C19H33N3S and a molecular weight of 335.56 g/mol. Its IUPAC name is 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea
PubChem CID97019140
Molecular FormulaC19H33N3S
Molecular Weight335.56 g/mol
Exact Mass335.24
IUPAC Name1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea
SMILESC[C@H](NC(=S)NC1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H33N3S/c1-13(20-18(23)21-17-3-5-22(2)6-4-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-17H,3-12H2,1-2H3,(H2,20,21,23)/t13-,14?,15?,16?,19?/m0/s1
InChIKeyDVOIRFWKDLJNMH-IWUURBKTSA-N
XLogP3.15
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[2-(1-adamantyl)ethyl]-5-butylimidazolidine-2-thione
CID 16197201
(5S)-1-[2-(1-adamantyl)ethyl]-5-sec-butyl-imidazolidine-2-thione
CID 16682581
1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(1-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145960483
1-(2-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145962103
1-(2-Adamantyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 145962302
1-(2-Adamantyl)-3-[2-(1-adamantyl)ethyl]thiourea
CID 145962612
1-[1-(1-Adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 4969312
1-[[1-[2-(1-Adamantyl)ethyl]piperidin-4-yl]methyl]imidazolidine-2-thione
CID 45281018
(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-[(2S)-butan-2-yl]imidazolidine-2-thione
CID 45281029
(5S)-1-[[1-[2-(1-adamantyl)ethyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)imidazolidine-2-thione
CID 45281040
1-(2-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 145963089

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea (CID 97019140) is 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea is C[C@H](NC(=S)NC1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is DVOIRFWKDLJNMH-IWUURBKTSA-N. The full InChI is InChI=1S/C19H33N3S/c1-13(20-18(23)21-17-3-5-22(2)6-4-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-17H,3-12H2,1-2H3,(H2,20,21,23)/t13-,14?,15?,16?,19?/m0/s1.
What are the key properties of 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea?
1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 335.56 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 97019140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).