1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

C18H29N3S — CID 18283423

IUPAC1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCC2CCCN2CC)cc1
InChIInChI=1S/C18H29N3S/c1-3-5-7-15-9-11-16(12-10-15)20-18(22)19-14-17-8-6-13-21(17)4-2/h9-12,17H,3-8,13-14H2,1-2H3,(H2,19,20,22)
InChIKeyOYXBBJFZVIRYGN-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.80
Rot. Bonds7

About 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (PubChem CID 18283423) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
PubChem CID18283423
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCC2CCCN2CC)cc1
InChIInChI=1S/C18H29N3S/c1-3-5-7-15-9-11-16(12-10-15)20-18(22)19-14-17-8-6-13-21(17)4-2/h9-12,17H,3-8,13-14H2,1-2H3,(H2,19,20,22)
InChIKeyOYXBBJFZVIRYGN-UHFFFAOYSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 53.80
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

1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
CID 42943839
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45495161
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (CID 18283423) is 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is CCCCc1ccc(NC(=S)NCC2CCCN2CC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The InChIKey is OYXBBJFZVIRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-3-5-7-15-9-11-16(12-10-15)20-18(22)19-14-17-8-6-13-21(17)4-2/h9-12,17H,3-8,13-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea has a molecular weight of 319.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is sourced from PubChem (CID 18283423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).