1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea

C14H26N4S2 — CID 155773832

IUPAC1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCC(C)CNC(=S)NCC=C
InChIInChI=1S/C14H26N4S2/c1-4-8-15-13(19)17-10-6-7-12(3)11-18-14(20)16-9-5-2/h4-5,12H,1-2,6-11H2,3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyPQEQMAOOMCYMOZ-UHFFFAOYSA-N
MW314.52 g/mol
LogP1.70
Rot. Bonds10

About 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea

1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea (PubChem CID 155773832) has the molecular formula C14H26N4S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea
PubChem CID155773832
Molecular FormulaC14H26N4S2
Molecular Weight314.52 g/mol
Exact Mass314.16
IUPAC Name1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCC(C)CNC(=S)NCC=C
InChIInChI=1S/C14H26N4S2/c1-4-8-15-13(19)17-10-6-7-12(3)11-18-14(20)16-9-5-2/h4-5,12H,1-2,6-11H2,3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyPQEQMAOOMCYMOZ-UHFFFAOYSA-N
XLogP1.70
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea (CID 155773832) is 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCCC(C)CNC(=S)NCC=C.
What is the InChIKey of 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea?
The InChIKey is PQEQMAOOMCYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S2/c1-4-8-15-13(19)17-10-6-7-12(3)11-18-14(20)16-9-5-2/h4-5,12H,1-2,6-11H2,3H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea?
1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea has a molecular weight of 314.52 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 155773832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).