1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea

C18H31N3S — CID 11674177

IUPAC1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea
SMILESCN(C)CCCC(CNC(=S)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H31N3S/c1-18(2,3)15(10-9-13-21(4)5)14-19-17(22)20-16-11-7-6-8-12-16/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H2,19,20,22)
InChIKeyBVTAYYNOVIQWHR-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.98
Rot. Bonds7

About 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea

1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea (PubChem CID 11674177) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea
PubChem CID11674177
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea
SMILESCN(C)CCCC(CNC(=S)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H31N3S/c1-18(2,3)15(10-9-13-21(4)5)14-19-17(22)20-16-11-7-6-8-12-16/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H2,19,20,22)
InChIKeyBVTAYYNOVIQWHR-UHFFFAOYSA-N
XLogP3.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.98
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

2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide
CID 162536692
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678651
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea?
The IUPAC name of 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea (CID 11674177) is 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea is CN(C)CCCC(CNC(=S)Nc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea?
The InChIKey is BVTAYYNOVIQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-18(2,3)15(10-9-13-21(4)5)14-19-17(22)20-16-11-7-6-8-12-16/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea?
1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea has a molecular weight of 321.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea is sourced from PubChem (CID 11674177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).