1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea

C19H32ClN3OS — CID 98430993

IUPAC1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H32ClN3OS/c20-19-11-15-8-16(12-19)10-18(9-15,13-19)14-22-17(25)21-2-1-3-23-4-6-24-7-5-23/h15-16H,1-14H2,(H2,21,22,25)/t15-,16-,18?,19?/m1/s1
InChIKeyMCRMGQVLNHHPSR-FDCMFXBMSA-N
MW386.01 g/mol
LogP2.75
Rot. Bonds6

About 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 98430993) has the molecular formula C19H32ClN3OS and a molecular weight of 386.01 g/mol. Its IUPAC name is 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID98430993
Molecular FormulaC19H32ClN3OS
Molecular Weight386.01 g/mol
Exact Mass385.20
IUPAC Name1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H32ClN3OS/c20-19-11-15-8-16(12-19)10-18(9-15,13-19)14-22-17(25)21-2-1-3-23-4-6-24-7-5-23/h15-16H,1-14H2,(H2,21,22,25)/t15-,16-,18?,19?/m1/s1
InChIKeyMCRMGQVLNHHPSR-FDCMFXBMSA-N
XLogP2.75
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.01
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026426
1-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 115570403
1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 8668510
N'-[1-(1-adamantyl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 108509047
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea
CID 98172439
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
N-(1-adamantylmethyl)-2-morpholin-4-ylacetamide
CID 2858736
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
CID 15998261

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 98430993) is 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea is S=C(NCCCN1CCOCC1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is MCRMGQVLNHHPSR-FDCMFXBMSA-N. The full InChI is InChI=1S/C19H32ClN3OS/c20-19-11-15-8-16(12-19)10-18(9-15,13-19)14-22-17(25)21-2-1-3-23-4-6-24-7-5-23/h15-16H,1-14H2,(H2,21,22,25)/t15-,16-,18?,19?/m1/s1.
What are the key properties of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 386.01 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 98430993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).