1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea

C18H22ClN3O2S — CID 8744342

IUPAC1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22ClN3O2S/c19-15-2-1-14(22(23)24)6-16(15)21-17(25)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,20,21,25)
InChIKeyROGXYROPGDDVAO-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.75
Rot. Bonds4

About 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea

1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 8744342) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID8744342
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22ClN3O2S/c19-15-2-1-14(22(23)24)6-16(15)21-17(25)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,20,21,25)
InChIKeyROGXYROPGDDVAO-UHFFFAOYSA-N
XLogP4.75
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 7509178
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
CID 55684901
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea (CID 8744342) is 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(Cl)c(NC(=S)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is ROGXYROPGDDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-15-2-1-14(22(23)24)6-16(15)21-17(25)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,20,21,25).
What are the key properties of 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea?
1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 379.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 8744342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).