1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea

C18H30N4S2 — CID 51881947

IUPAC1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCSCCCNC(=S)NC[C@@H](C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H30N4S2/c1-16(15-20-18(23)19-9-6-14-24-2)21-10-12-22(13-11-21)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyIIMMIONHPADUMN-MRXNPFEDSA-N
MW366.60 g/mol
LogP2.41
Rot. Bonds8

About 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea

1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea (PubChem CID 51881947) has the molecular formula C18H30N4S2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
PubChem CID51881947
Molecular FormulaC18H30N4S2
Molecular Weight366.60 g/mol
Exact Mass366.19
IUPAC Name1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCSCCCNC(=S)NC[C@@H](C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H30N4S2/c1-16(15-20-18(23)19-9-6-14-24-2)21-10-12-22(13-11-21)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyIIMMIONHPADUMN-MRXNPFEDSA-N
XLogP2.41
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 43076858
1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 55685131
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
N-[2-(4-phenylpiperazin-1-yl)propyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167795317
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
ethyl N-[3-methyl-1-oxo-1-[2-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]carbamate
CID 55694708
2-(4-aminophenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 119902072
3-(4-phenylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62425822
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906202
2-[cyclopropyl(methyl)amino]-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 60504013

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea (CID 51881947) is 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea is CSCCCNC(=S)NC[C@@H](C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The InChIKey is IIMMIONHPADUMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N4S2/c1-16(15-20-18(23)19-9-6-14-24-2)21-10-12-22(13-11-21)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea?
1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea has a molecular weight of 366.60 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 51881947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).