1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea

C12H22N4S2 — CID 11666393

IUPAC1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea
SMILESC=CCNC(=S)NCCCCNC(=S)NCC=C
InChIInChI=1S/C12H22N4S2/c1-3-7-13-11(17)15-9-5-6-10-16-12(18)14-8-4-2/h3-4H,1-2,5-10H2,(H2,13,15,17)(H2,14,16,18)
InChIKeySVVBDTGDQDPZSJ-UHFFFAOYSA-N
MW286.47 g/mol
LogP1.07
Rot. Bonds9

About 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea

1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea (PubChem CID 11666393) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea
PubChem CID11666393
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea
SMILESC=CCNC(=S)NCCCCNC(=S)NCC=C
InChIInChI=1S/C12H22N4S2/c1-3-7-13-11(17)15-9-5-6-10-16-12(18)14-8-4-2/h3-4H,1-2,5-10H2,(H2,13,15,17)(H2,14,16,18)
InChIKeySVVBDTGDQDPZSJ-UHFFFAOYSA-N
XLogP1.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

Thiourea, N,N'-di-2-propen-1-yl-
CID 3034186
Thiourea, N,N''-1,2-ethanediylbis(N'-2-propenyl-
CID 3038372
N-2-Propen-1-yl-5-((2-propen-1-ylamino)thioxomethyl)-9-thioxo-2,5,8,10-tetraazatridec-12-enethioamide
CID 3038228
Thiourea, tri-2-propenyl-
CID 3038280
1-Prop-2-enyl-3-[3-(prop-2-enylcarbamothioylamino)propyl]thiourea
CID 11594244
N-Allyl-N'-propylthiourea
CID 15787912
1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
CID 102211311
N'-bis(allylthiocarbamoyl)ethylenediamine
CID 129778835
1-[3-(Dimethylamino)propyl]-3-prop-2-enylthiourea
CID 19652009
1-Butyl-3-prop-2-enylthiourea
CID 3740742
(Prop-2-enylamino)[(6-{[(prop-2-enylamino)thioxomethyl]amino}hexyl)amino]metha ne-1-thione
CID 4206662
1-Heptyl-3-prop-2-enylthiourea
CID 12796255

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea (CID 11666393) is 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea is C=CCNC(=S)NCCCCNC(=S)NCC=C.
What is the InChIKey of 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea?
The InChIKey is SVVBDTGDQDPZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-3-7-13-11(17)15-9-5-6-10-16-12(18)14-8-4-2/h3-4H,1-2,5-10H2,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea?
1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea has a molecular weight of 286.47 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea is sourced from PubChem (CID 11666393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).