1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea

C18H23ClN2S — CID 3584019

IUPAC1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2S/c1-10-4-15(19)2-3-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22)
InChIKeyDIVDTFATQPGRHZ-UHFFFAOYSA-N
MW334.92 g/mol
LogP4.76
Rot. Bonds2

About 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea

1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 3584019) has the molecular formula C18H23ClN2S and a molecular weight of 334.92 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID3584019
Molecular FormulaC18H23ClN2S
Molecular Weight334.92 g/mol
Exact Mass334.13
IUPAC Name1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2S/c1-10-4-15(19)2-3-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22)
InChIKeyDIVDTFATQPGRHZ-UHFFFAOYSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea
CID 4738940
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 27059827
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-(2,4-dichlorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 27024560
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(2-adamantyl)-3-(4-ethylphenyl)thiourea
CID 9218009

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea (CID 3584019) is 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is DIVDTFATQPGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S/c1-10-4-15(19)2-3-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea?
1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 334.92 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 3584019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).