1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea

C19H29N3S — CID 7402504

IUPAC1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23)/t16?,17-,18+
InChIKeyIYUMUAYXHKXLTB-AYHJJNSGSA-N
MW331.53 g/mol
LogP3.30
Rot. Bonds5

About 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea

1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea (PubChem CID 7402504) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
PubChem CID7402504
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23)/t16?,17-,18+
InChIKeyIYUMUAYXHKXLTB-AYHJJNSGSA-N
XLogP3.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.30
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

1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
CID 98109923
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041418
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119154102
(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119886014
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea (CID 7402504) is 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is IYUMUAYXHKXLTB-AYHJJNSGSA-N. The full InChI is InChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23)/t16?,17-,18+.
What are the key properties of 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea?
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 331.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 7402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).