1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea

C19H26N4S2 — CID 30726004

IUPAC1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCN1CCN([C@@H](CNC(=S)NCc2ccccc2)c2cccs2)CC1
InChIInChI=1S/C19H26N4S2/c1-22-9-11-23(12-10-22)17(18-8-5-13-25-18)15-21-19(24)20-14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyPSKQIQYHLVGDHV-KRWDZBQOSA-N
MW374.58 g/mol
LogP2.70
Rot. Bonds6

About 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea

1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea (PubChem CID 30726004) has the molecular formula C19H26N4S2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
PubChem CID30726004
Molecular FormulaC19H26N4S2
Molecular Weight374.58 g/mol
Exact Mass374.16
IUPAC Name1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCN1CCN([C@@H](CNC(=S)NCc2ccccc2)c2cccs2)CC1
InChIInChI=1S/C19H26N4S2/c1-22-9-11-23(12-10-22)17(18-8-5-13-25-18)15-21-19(24)20-14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyPSKQIQYHLVGDHV-KRWDZBQOSA-N
XLogP2.70
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-4-phenylbutanamide
CID 51728290
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-2,2-diphenylacetamide
CID 8798410
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657230
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
CID 110303053
1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
CID 3938242
2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94670619
1-(4-ethylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657315
1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657309
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboxamide
CID 93159855
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea (CID 30726004) is 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea is CN1CCN([C@@H](CNC(=S)NCc2ccccc2)c2cccs2)CC1.
What is the InChIKey of 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea?
The InChIKey is PSKQIQYHLVGDHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4S2/c1-22-9-11-23(12-10-22)17(18-8-5-13-25-18)15-21-19(24)20-14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea?
1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea has a molecular weight of 374.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 30726004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).