1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea

C16H27N4O3S2+ — CID 8561853

IUPAC1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C16H26N4O3S2/c1-4-7-17-16(24)18-14-12-13(5-6-15(14)23-3)25(21,22)20-10-8-19(2)9-11-20/h5-6,12H,4,7-11H2,1-3H3,(H2,17,18,24)/p+1
InChIKeyDBPDDAZHABARPK-UHFFFAOYSA-O
MW387.55 g/mol
LogP-0.09
Rot. Bonds6

About 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea

1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea (PubChem CID 8561853) has the molecular formula C16H27N4O3S2+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
PubChem CID8561853
Molecular FormulaC16H27N4O3S2+
Molecular Weight387.55 g/mol
Exact Mass387.15
IUPAC Name1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C16H26N4O3S2/c1-4-7-17-16(24)18-14-12-13(5-6-15(14)23-3)25(21,22)20-10-8-19(2)9-11-20/h5-6,12H,4,7-11H2,1-3H3,(H2,17,18,24)/p+1
InChIKeyDBPDDAZHABARPK-UHFFFAOYSA-O
XLogP-0.09
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620
ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
CID 9081700
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
CID 9081697
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea?
The IUPAC name of 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea (CID 8561853) is 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea.
What is the SMILES notation for 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea?
The canonical SMILES for 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea is CCCNC(=S)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC.
What is the InChIKey of 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea?
The InChIKey is DBPDDAZHABARPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O3S2/c1-4-7-17-16(24)18-14-12-13(5-6-15(14)23-3)25(21,22)20-10-8-19(2)9-11-20/h5-6,12H,4,7-11H2,1-3H3,(H2,17,18,24)/p+1.
What are the key properties of 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea?
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea has a molecular weight of 387.55 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea is sourced from PubChem (CID 8561853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).