1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea

C11H25N5S — CID 163758430

IUPAC1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C11H25N5S/c1-5-6-15-10(17)16-11(7-12-2,8-13-3)9-14-4/h5,12-14H,1,6-9H2,2-4H3,(H2,15,16,17)
InChIKeyLWBYSCGVLNBQTL-UHFFFAOYSA-N
MW259.42 g/mol
LogP-0.97
Rot. Bonds9

About 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea

1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea (PubChem CID 163758430) has the molecular formula C11H25N5S and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea
PubChem CID163758430
Molecular FormulaC11H25N5S
Molecular Weight259.42 g/mol
Exact Mass259.18
IUPAC Name1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C11H25N5S/c1-5-6-15-10(17)16-11(7-12-2,8-13-3)9-14-4/h5,12-14H,1,6-9H2,2-4H3,(H2,15,16,17)
InChIKeyLWBYSCGVLNBQTL-UHFFFAOYSA-N
XLogP-0.97
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N,N''-1,2-ethanediylbis(N'-2-propenyl-
CID 3038372
1-Prop-2-enyl-3-[3-(prop-2-enylcarbamothioylamino)propyl]thiourea
CID 11594244
1-Allyl-3-(tert-butyl)thiourea
CID 17385779
1-Tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
CID 86044271
1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
CID 102211311
1-[3-(Dimethylamino)propyl]-3-prop-2-enylthiourea
CID 19652009
1-[1,3-Bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea
CID 123166339
1-Butan-2-yl-3-prop-2-enylthiourea
CID 18884816
1-(2-Methylpropyl)-3-prop-2-enylthiourea
CID 19650633
1-(2-Methylbutan-2-yl)-3-prop-2-enylthiourea
CID 19652813
1-[2-(Dimethylamino)ethyl]-3-prop-2-enylthiourea
CID 20174181
1-Tert-butyl-3-(2-methylprop-2-enyl)thiourea
CID 43384726

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea (CID 163758430) is 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)NC(CNC)(CNC)CNC.
What is the InChIKey of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea?
The InChIKey is LWBYSCGVLNBQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N5S/c1-5-6-15-10(17)16-11(7-12-2,8-13-3)9-14-4/h5,12-14H,1,6-9H2,2-4H3,(H2,15,16,17).
What are the key properties of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea?
1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea has a molecular weight of 259.42 g/mol, XLogP of -0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 163758430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).