1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

C20H38N6S2 — CID 3397220

IUPAC1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESC=C(C)CNC(=S)NCCCN1CCN(CCCNC(=S)NCC(=C)C)CC1
InChIInChI=1S/C20H38N6S2/c1-17(2)15-23-19(27)21-7-5-9-25-11-13-26(14-12-25)10-6-8-22-20(28)24-16-18(3)4/h1,3,5-16H2,2,4H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyWHFCWTVWKHZFGM-UHFFFAOYSA-N
MW426.70 g/mol
LogP1.46
Rot. Bonds12

About 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 3397220) has the molecular formula C20H38N6S2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID3397220
Molecular FormulaC20H38N6S2
Molecular Weight426.70 g/mol
Exact Mass426.26
IUPAC Name1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESC=C(C)CNC(=S)NCCCN1CCN(CCCNC(=S)NCC(=C)C)CC1
InChIInChI=1S/C20H38N6S2/c1-17(2)15-23-19(27)21-7-5-9-25-11-13-26(14-12-25)10-6-8-22-20(28)24-16-18(3)4/h1,3,5-16H2,2,4H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyWHFCWTVWKHZFGM-UHFFFAOYSA-N
XLogP1.46
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045402
1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 12761702
1-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 115570403
1-(4-methylpent-4-enyl)aziridine
CID 163465690
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
ethane;2-methyl-N-[3-[4-[3-(prop-1-en-2-ylamino)propyl]piperazin-1-yl]propyl]propanamide
CID 170603278
1-(2-methylprop-2-enyl)-3-morpholin-4-ylthiourea
CID 3643594
2-oxo-N-(3-piperidin-1-ylpropyl)propanamide
CID 121311935
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate
CID 88678315

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 3397220) is 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is C=C(C)CNC(=S)NCCCN1CCN(CCCNC(=S)NCC(=C)C)CC1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is WHFCWTVWKHZFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6S2/c1-17(2)15-23-19(27)21-7-5-9-25-11-13-26(14-12-25)10-6-8-22-20(28)24-16-18(3)4/h1,3,5-16H2,2,4H3,(H2,21,23,27)(H2,22,24,28).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 426.70 g/mol, XLogP of 1.46, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[3-[4-[3-(2-methylprop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 3397220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).