1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea

C22H32N2S — CID 40621707

IUPAC1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
SMILESCC[C@H](C)c1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H32N2S/c1-3-15(2)19-4-6-20(7-5-19)24-21(25)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,15-18H,3,8-14H2,1-2H3,(H2,23,24,25)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyCPHHXVCQPGCVPA-BZSISCHUSA-N
MW356.58 g/mol
LogP5.70
Rot. Bonds5

About 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea

1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea (PubChem CID 40621707) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
PubChem CID40621707
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
SMILESCC[C@H](C)c1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H32N2S/c1-3-15(2)19-4-6-20(7-5-19)24-21(25)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,15-18H,3,8-14H2,1-2H3,(H2,23,24,25)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyCPHHXVCQPGCVPA-BZSISCHUSA-N
XLogP5.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.70
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-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
CID 3694400
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
CID 7944061
2-(1-adamantylamino)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7666250
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
CID 98113298
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19679134

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea (CID 40621707) is 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea is CC[C@H](C)c1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea?
The InChIKey is CPHHXVCQPGCVPA-BZSISCHUSA-N. The full InChI is InChI=1S/C22H32N2S/c1-3-15(2)19-4-6-20(7-5-19)24-21(25)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,15-18H,3,8-14H2,1-2H3,(H2,23,24,25)/t15-,16?,17?,18?,22?/m0/s1.
What are the key properties of 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea?
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea has a molecular weight of 356.58 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea is sourced from PubChem (CID 40621707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).